============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 32 0.840 54.462 23.850 18.813 -99.200 -91.000 PHE 38 1.000 75.977 17.995 29.032 -99.200 -91.000 HIS 43 0.900 68.169 17.578 38.012 -99.200 -91.000 HIS 44 0.900 68.910 22.353 39.283 -99.200 -91.000 PHE 57 1.000 58.929 32.940 19.344 -99.200 -91.000 PHE 78 1.000 79.728 29.809 31.244 -99.200 -91.000 PHE 98 1.000 59.158 32.691 13.360 -99.200 -91.000 TYR 116 0.840 63.366 12.251 14.192 -99.200 -91.000 HIS 122 0.900 58.499 7.360 2.612 -99.200 -91.000 HIS 130 0.900 74.788 20.700 16.248 -99.200 -91.000 HIS 145 0.900 70.565 1.240 11.005 -99.200 -91.000 TRP 149 1.040 72.530 0.788 15.462 -99.200 -91.000 TRP6 149 1.020 71.117 0.502 17.345 -99.200 -91.000 HIS 150 0.900 80.880 6.362 16.002 -99.200 -91.000 HIS 154 0.900 79.189 8.069 24.785 -99.200 -91.000 HIS 165 0.900 80.579 30.983 19.862 -99.200 -91.000 PHE 171 1.000 68.630 26.160 5.510 -99.200 -91.000 PHE 189 1.000 64.666 7.056 15.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jftA1 GLY 0 HA2 0.01 -0.05 0.16 -0.51 4.01 3.62 2jftA1 GLY 0 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 2jftA1 MET 1 H 0.01 0.11 0.11 -0.55 8.47 8.16 2jftA1 MET 1 HA 0.01 0.10 0.56 -0.75 4.52 4.44 2jftA1 MET 1 HB2 0.01 0.19 0.06 -0.04 2.15 2.37 2jftA1 MET 1 HB3 0.01 -0.03 0.05 -0.04 2.03 2.02 2jftA1 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 2jftA1 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2jftA1 MET 1 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 2jftA1 ALA 2 H 0.02 0.11 0.15 -0.55 8.40 8.13 2jftA1 ALA 2 HA 0.02 0.08 0.53 -0.75 4.34 4.22 2jftA1 ALA 2 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2jftA1 SER 3 H 0.03 0.14 0.16 -0.55 8.46 8.24 2jftA1 SER 3 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 2jftA1 SER 3 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 2jftA1 SER 3 HB3 0.03 0.03 -0.02 -0.04 3.93 3.93 2jftA1 VAL 4 H 0.04 0.13 -0.05 -0.55 8.24 7.81 2jftA1 VAL 4 HA 0.00 0.22 0.92 -0.75 4.13 4.52 2jftA1 VAL 4 HB 0.07 -0.01 0.06 -0.04 2.12 2.20 2jftA1 VAL 4 HG13 0.04 0.01 -0.22 -0.04 0.97 0.75 2jftA1 VAL 4 HG23 0.07 0.00 -0.11 -0.04 0.95 0.87 2jftA1 LEU 5 H -0.00 0.68 0.22 -0.55 8.37 8.72 2jftA1 LEU 5 HA 0.01 0.10 0.63 -0.75 4.35 4.34 2jftA1 LEU 5 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.60 2jftA1 LEU 5 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.57 2jftA1 LEU 5 HG 0.00 -0.04 -0.42 -0.04 1.64 1.14 2jftA1 LEU 5 HD13 0.00 0.00 -0.12 -0.04 0.93 0.77 2jftA1 LEU 5 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 2jftA1 SER 6 H -0.01 0.34 0.28 -0.55 8.46 8.53 2jftA1 SER 6 HA 0.02 0.11 0.35 -0.75 4.49 4.22 2jftA1 SER 6 HB2 0.01 -0.02 0.23 -0.04 3.95 4.14 2jftA1 SER 6 HB3 0.01 0.20 -0.13 -0.04 3.93 3.97 2jftA1 ALA 7 H 0.03 0.35 0.25 -0.55 8.40 8.48 2jftA1 ALA 7 HA -0.06 0.31 0.88 -0.75 4.34 4.72 2jftA1 ALA 7 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2jftA1 ALA 8 H -0.01 0.62 0.40 -0.55 8.40 8.86 2jftA1 ALA 8 HA 0.03 0.16 0.72 -0.75 4.34 4.50 2jftA1 ALA 8 HB3 0.01 0.01 -0.18 -0.04 1.41 1.21 2jftA1 THR 9 H 0.03 0.27 0.24 -0.55 8.28 8.26 2jftA1 THR 9 HA 0.03 0.31 1.13 -0.75 4.39 5.10 2jftA1 THR 9 HB 0.04 0.03 0.06 -0.04 4.32 4.41 2jftA1 THR 9 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 2jftA1 ALA 10 H 0.02 0.63 0.39 -0.55 8.40 8.90 2jftA1 ALA 10 HA 0.01 0.15 0.55 -0.75 4.34 4.31 2jftA1 ALA 10 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2jftA1 THR 11 H 0.01 0.33 0.20 -0.55 8.28 8.27 2jftA1 THR 11 HA 0.02 0.20 0.91 -0.75 4.39 4.77 2jftA1 THR 11 HB 0.02 0.00 -0.20 -0.04 4.32 4.10 2jftA1 THR 11 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2jftA1 ASP 12 H 0.01 0.45 0.22 -0.55 8.40 8.54 2jftA1 ASP 12 HA 0.00 0.00 0.98 -0.75 4.63 4.86 2jftA1 ASP 12 HB2 0.00 0.00 -0.12 -0.04 2.71 2.55 2jftA1 ASP 12 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 2jftA1 GLN 13 H 0.00 0.26 0.14 -0.55 8.47 8.33 2jftA1 GLN 13 HA 0.00 -0.04 0.56 -0.75 4.36 4.12 2jftA1 GLN 13 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 2jftA1 GLN 13 HB3 -0.00 0.08 0.06 -0.04 2.02 2.12 2jftA1 GLN 13 HG2 -0.01 0.30 -0.29 -0.04 2.40 2.36 2jftA1 GLN 13 HG3 -0.01 -0.14 -0.39 -0.04 2.39 1.80 2jftA1 GLN 13 HE21 -0.03 0.05 -0.21 -0.04 6.97 6.74 2jftA1 GLN 13 HE22 -0.02 0.47 -0.31 -0.04 7.69 7.79 2jftA1 GLY 14 H 0.00 -0.10 -0.19 -0.55 8.43 7.60 2jftA1 GLY 14 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 2jftA1 GLY 14 HA3 0.00 0.27 0.55 -0.51 4.01 4.32 2jftA1 PRO 15 HA -0.00 0.12 0.48 -0.51 4.44 4.53 2jftA1 PRO 15 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 2jftA1 PRO 15 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 2jftA1 PRO 15 HG2 0.00 0.21 -0.05 -0.04 2.03 2.16 2jftA1 PRO 15 HG3 0.00 0.02 -0.04 -0.04 2.03 1.97 2jftA1 PRO 15 HD2 0.00 0.27 0.31 -0.04 3.68 4.23 2jftA1 PRO 15 HD3 0.00 -0.06 0.15 -0.04 3.65 3.70 2jftA1 VAL 16 H 0.00 0.08 -0.30 -0.55 8.24 7.48 2jftA1 VAL 16 HA 0.00 0.18 0.87 -0.75 4.13 4.43 2jftA1 VAL 16 HB 0.01 0.05 0.09 -0.04 2.12 2.23 2jftA1 VAL 16 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.83 2jftA1 VAL 16 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2jftA1 ARG 17 H 0.00 0.09 -0.03 -0.55 8.46 7.97 2jftA1 ARG 17 HA 0.00 0.03 0.36 -0.75 4.34 3.98 2jftA1 ARG 17 HB2 0.00 0.13 0.06 -0.04 1.90 2.05 2jftA1 ARG 17 HB3 0.00 -0.10 0.15 -0.04 1.80 1.81 2jftA1 ARG 17 HG2 0.01 0.10 0.00 -0.04 1.67 1.74 2jftA1 ARG 17 HG3 0.02 -0.23 0.15 -0.04 1.67 1.57 2jftA1 ARG 17 HD2 0.02 -0.08 0.11 -0.04 3.22 3.23 2jftA1 ARG 17 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 2jftA1 GLU 18 H -0.01 0.06 0.20 -0.55 8.60 8.31 2jftA1 GLU 18 HA -0.02 0.22 0.46 -0.75 4.29 4.19 2jftA1 GLU 18 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 2jftA1 GLU 18 HB3 -0.02 0.00 0.10 -0.04 1.99 2.03 2jftA1 GLU 18 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 2jftA1 GLU 18 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 2jftA1 ASN 19 H -0.03 0.12 -0.06 -0.55 8.53 8.01 2jftA1 ASN 19 HA -0.10 0.22 0.71 -0.75 4.76 4.84 2jftA1 ASN 19 HB2 -0.10 -0.07 -0.08 -0.04 2.88 2.59 2jftA1 ASN 19 HB3 -0.26 -0.01 -0.15 -0.04 2.79 2.33 2jftA1 ASN 19 HD21 -0.29 0.04 -0.00 -0.04 7.03 6.73 2jftA1 ASN 19 HD22 -0.38 -0.04 0.04 -0.04 7.74 7.32 2jftA1 ASN 20 H -0.06 0.24 0.07 -0.55 8.53 8.23 2jftA1 ASN 20 HA -0.00 0.11 0.91 -0.75 4.76 5.03 2jftA1 ASN 20 HB2 -0.01 0.01 0.08 -0.04 2.88 2.93 2jftA1 ASN 20 HB3 -0.01 0.08 0.18 -0.04 2.79 3.00 2jftA1 ASN 20 HD21 0.01 -0.12 -0.27 -0.04 7.03 6.61 2jftA1 ASN 20 HD22 0.01 0.05 -0.17 -0.04 7.74 7.58 2jftA1 GLN 21 H 0.03 0.23 0.02 -0.55 8.47 8.21 2jftA1 GLN 21 HA 0.09 0.14 0.68 -0.75 4.36 4.52 2jftA1 GLN 21 HB2 0.07 0.15 0.01 -0.04 2.15 2.33 2jftA1 GLN 21 HB3 0.08 -0.14 -0.22 -0.04 2.02 1.71 2jftA1 GLN 21 HG2 0.13 -0.06 -0.23 -0.04 2.40 2.21 2jftA1 GLN 21 HG3 0.03 0.07 -0.22 -0.04 2.39 2.23 2jftA1 GLN 21 HE21 0.11 0.50 0.00 -0.04 6.97 7.54 2jftA1 GLN 21 HE22 0.34 -0.03 -0.10 -0.04 7.69 7.85 2jftA1 ASP 22 H 0.04 -0.02 -0.14 -0.55 8.40 7.73 2jftA1 ASP 22 HA 0.05 0.19 1.03 -0.75 4.63 5.14 2jftA1 ASP 22 HB2 0.03 -0.04 -0.06 -0.04 2.71 2.60 2jftA1 ASP 22 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 2jftA1 ALA 23 H 0.04 0.55 0.38 -0.55 8.40 8.82 2jftA1 ALA 23 HA 0.03 0.14 0.51 -0.75 4.34 4.26 2jftA1 ALA 23 HB3 0.03 0.04 -0.12 -0.04 1.41 1.31 2jftA1 CYS 24 H 0.02 0.29 0.15 -0.55 8.50 8.42 2jftA1 CYS 24 HA 0.02 0.22 0.76 -0.75 4.58 4.83 2jftA1 CYS 24 HB2 0.04 0.08 0.13 -0.04 2.97 3.18 2jftA1 CYS 24 HB3 0.03 -0.07 -0.10 -0.04 2.97 2.80 2jftA1 LEU 25 H 0.03 0.55 0.30 -0.55 8.37 8.70 2jftA1 LEU 25 HA -0.01 0.14 0.73 -0.75 4.35 4.46 2jftA1 LEU 25 HB2 -0.02 0.04 -0.27 -0.04 1.64 1.34 2jftA1 LEU 25 HB3 -0.03 -0.09 -0.04 -0.04 1.64 1.44 2jftA1 LEU 25 HG -0.11 0.05 -0.40 -0.04 1.64 1.14 2jftA1 LEU 25 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.77 2jftA1 LEU 25 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.60 2jftA1 ALA 26 H -0.03 0.28 0.03 -0.55 8.40 8.13 2jftA1 ALA 26 HA -0.27 0.20 0.70 -0.75 4.34 4.22 2jftA1 ALA 26 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 2jftA1 ASP 27 H -0.52 0.79 0.04 -0.55 8.40 8.15 2jftA1 ASP 27 HA -0.10 0.11 0.81 -0.75 4.63 4.69 2jftA1 ASP 27 HB2 -0.08 -0.01 -0.23 -0.04 2.71 2.35 2jftA1 ASP 27 HB3 -0.11 -0.02 0.06 -0.04 2.70 2.59 2jftA1 GLY 28 H -0.07 0.17 0.06 -0.55 8.43 8.05 2jftA1 GLY 28 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 2jftA1 GLY 28 HA3 -0.02 0.05 0.53 -0.51 4.01 4.06 2jftA1 ILE 29 H 0.01 0.18 0.21 -0.55 8.25 8.09 2jftA1 ILE 29 HA 0.09 0.20 0.80 -0.75 4.18 4.51 2jftA1 ILE 29 HB -0.02 -0.14 0.08 -0.04 1.89 1.76 2jftA1 ILE 29 HG12 0.14 0.02 0.01 -0.04 1.49 1.62 2jftA1 ILE 29 HG13 0.00 0.02 -0.26 -0.04 1.21 0.93 2jftA1 ILE 29 HG23 0.07 0.00 -0.06 -0.04 0.93 0.90 2jftA1 ILE 29 HD13 0.07 -0.01 -0.25 -0.04 0.88 0.65 2jftA1 LEU 30 H -0.32 0.52 -0.12 -0.55 8.37 7.92 2jftA1 LEU 30 HA -0.39 0.27 0.92 -0.75 4.35 4.40 2jftA1 LEU 30 HB2 -0.69 -0.03 -0.00 -0.04 1.64 0.88 2jftA1 LEU 30 HB3 -0.28 0.11 0.11 -0.04 1.64 1.54 2jftA1 LEU 30 HG -0.28 -0.04 -0.42 -0.04 1.64 0.86 2jftA1 LEU 30 HD13 -0.60 0.03 -0.12 -0.04 0.93 0.20 2jftA1 LEU 30 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.44 2jftA1 TYR 31 H -0.10 0.68 0.35 -0.55 8.29 8.68 2jftA1 TYR 31 HA -0.06 0.29 0.88 -0.75 4.56 4.91 2jftA1 TYR 31 HB2 -0.07 -0.04 0.05 -0.04 3.06 2.96 2jftA1 TYR 31 HB3 -0.04 -0.02 0.01 -0.04 2.98 2.89 2jftA1 TYR 31 HD2 -0.06 0.07 -0.14 -0.04 7.15 6.98 2jftA1 TYR 31 HE2 -0.03 -0.02 -0.16 -0.04 6.85 6.60 2jftA1 ALA 32 H 0.05 0.58 0.37 -0.55 8.40 8.85 2jftA1 ALA 32 HA 0.02 0.28 0.88 -0.75 4.34 4.76 2jftA1 ALA 32 HB3 -0.03 -0.01 -0.13 -0.04 1.41 1.20 2jftA1 VAL 33 H 0.02 0.57 0.33 -0.55 8.24 8.61 2jftA1 VAL 33 HA 0.03 0.29 0.87 -0.75 4.13 4.56 2jftA1 VAL 33 HB 0.03 -0.01 -0.08 -0.04 2.12 2.02 2jftA1 VAL 33 HG13 0.04 -0.03 -0.26 -0.04 0.97 0.67 2jftA1 VAL 33 HG23 0.04 0.01 -0.33 -0.04 0.95 0.63 2jftA1 ALA 34 H 0.03 0.70 0.24 -0.55 8.40 8.83 2jftA1 ALA 34 HA 0.03 0.12 0.68 -0.75 4.34 4.42 2jftA1 ALA 34 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2jftA1 ASP 35 H 0.05 0.12 0.10 -0.55 8.40 8.12 2jftA1 ASP 35 HA 0.06 0.12 0.88 -0.75 4.63 4.93 2jftA1 ASP 35 HB2 0.05 -0.08 0.05 -0.04 2.71 2.70 2jftA1 ASP 35 HB3 0.07 -0.10 0.23 -0.04 2.70 2.85 2jftA1 GLY 36 H 0.06 0.62 0.21 -0.55 8.43 8.78 2jftA1 GLY 36 HA2 0.02 0.14 0.91 -0.51 4.01 4.57 2jftA1 GLY 36 HA3 0.02 0.23 0.45 -0.51 4.01 4.20 2jftA1 PHE 37 H -0.22 0.69 0.49 -0.55 8.34 8.75 2jftA1 PHE 37 HA 0.04 0.13 0.82 -0.75 4.62 4.86 2jftA1 PHE 37 HB2 0.04 0.01 0.12 -0.04 3.15 3.27 2jftA1 PHE 37 HB3 0.03 0.02 -0.12 -0.04 3.06 2.96 2jftA1 PHE 37 HD2 0.03 0.03 -0.22 -0.04 7.28 7.07 2jftA1 PHE 37 HE2 0.02 0.03 -0.28 -0.04 7.38 7.11 2jftA1 PHE 37 HZ 0.02 0.06 -0.30 -0.04 7.32 7.06 2jftA1 GLY 38 H 0.23 0.16 0.19 -0.55 8.43 8.46 2jftA1 GLY 38 HA2 0.14 0.13 0.41 -0.51 4.01 4.19 2jftA1 GLY 38 HA3 0.03 0.24 0.80 -0.51 4.01 4.57 2jftA1 ALA 39 H 0.02 0.27 0.10 -0.55 8.40 8.24 2jftA1 ALA 39 HA 0.04 0.09 0.29 -0.75 4.34 4.00 2jftA1 ALA 39 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2jftA1 ARG 40 H -0.08 0.10 -0.34 -0.55 8.46 7.58 2jftA1 ARG 40 HA -0.47 0.20 0.78 -0.75 4.34 4.10 2jftA1 ARG 40 HB2 -0.10 0.07 0.05 -0.04 1.90 1.88 2jftA1 ARG 40 HB3 -0.13 -0.05 0.16 -0.04 1.80 1.73 2jftA1 ARG 40 HG2 -0.18 0.07 -0.06 -0.04 1.67 1.46 2jftA1 ARG 40 HG3 -0.07 -0.06 -0.24 -0.04 1.67 1.26 2jftA1 ARG 40 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 2jftA1 ARG 40 HD3 -0.01 0.06 0.02 -0.04 3.22 3.24 2jftA1 GLY 41 H -0.05 0.60 -0.45 -0.55 8.43 7.98 2jftA1 GLY 41 HA2 -0.15 0.16 0.40 -0.51 4.01 3.91 2jftA1 GLY 41 HA3 -0.02 0.04 0.04 -0.51 4.01 3.56 2jftA1 HIS 42 H 0.07 0.17 -0.30 -0.55 8.41 7.81 2jftA1 HIS 42 HA -0.00 0.00 0.47 -0.75 4.63 4.34 2jftA1 HIS 42 HB2 -0.00 0.00 -0.02 -0.04 3.26 3.20 2jftA1 HIS 42 HB3 -0.02 0.06 -0.00 -0.04 3.20 3.19 2jftA1 HIS 42 HD2 -0.07 0.00 -0.07 -0.04 6.97 6.79 2jftA1 HIS 42 HE1 -0.14 0.22 0.06 -0.04 7.75 7.84 2jftA1 HIS 43 H -0.50 0.19 -0.27 -0.55 8.41 7.28 2jftA1 HIS 43 HA -0.08 0.07 0.46 -0.75 4.63 4.33 2jftA1 HIS 43 HB2 -0.21 0.18 0.12 -0.04 3.26 3.32 2jftA1 HIS 43 HB3 -0.11 0.04 -0.02 -0.04 3.20 3.07 2jftA1 HIS 43 HD2 -0.06 -0.04 -0.10 -0.04 6.97 6.73 2jftA1 HIS 43 HE1 -0.06 0.05 0.01 -0.04 7.75 7.70 2jftA1 ALA 44 H -0.05 0.37 -0.26 -0.55 8.40 7.91 2jftA1 ALA 44 HA -0.02 0.06 0.28 -0.75 4.34 3.91 2jftA1 ALA 44 HB3 -0.10 0.03 -0.09 -0.04 1.41 1.21 2jftA1 SER 45 H 0.01 0.54 -0.09 -0.55 8.46 8.37 2jftA1 SER 45 HA 0.02 0.00 0.34 -0.75 4.49 4.10 2jftA1 SER 45 HB2 0.03 -0.05 -0.07 -0.04 3.95 3.82 2jftA1 SER 45 HB3 0.03 -0.09 -0.02 -0.04 3.93 3.81 2jftA1 ALA 46 H 0.05 0.55 -0.18 -0.55 8.40 8.27 2jftA1 ALA 46 HA 0.03 -0.00 0.35 -0.75 4.34 3.96 2jftA1 ALA 46 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 2jftA1 THR 47 H 0.01 0.61 -0.19 -0.55 8.28 8.16 2jftA1 THR 47 HA -0.01 0.01 0.43 -0.75 4.39 4.07 2jftA1 THR 47 HB -0.01 0.08 0.08 -0.04 4.32 4.43 2jftA1 THR 47 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 2jftA1 ALA 48 H 0.01 0.59 -0.23 -0.55 8.40 8.23 2jftA1 ALA 48 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 2jftA1 ALA 48 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 2jftA1 LEU 49 H 0.01 0.53 -0.27 -0.55 8.37 8.09 2jftA1 LEU 49 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 2jftA1 LEU 49 HB2 0.01 0.12 -0.01 -0.04 1.64 1.73 2jftA1 LEU 49 HB3 -0.00 -0.04 -0.16 -0.04 1.64 1.41 2jftA1 LEU 49 HG 0.01 0.20 -0.10 -0.04 1.64 1.71 2jftA1 LEU 49 HD13 0.01 -0.01 -0.49 -0.04 0.93 0.40 2jftA1 LEU 49 HD23 -0.00 -0.03 -0.32 -0.04 0.89 0.50 2jftA1 LYS 50 H 0.01 0.58 -0.14 -0.55 8.42 8.32 2jftA1 LYS 50 HA 0.01 0.02 0.48 -0.75 4.32 4.07 2jftA1 LYS 50 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 2jftA1 LYS 50 HB3 0.00 0.07 0.11 -0.04 1.79 1.93 2jftA1 LYS 50 HG2 0.00 -0.01 -0.18 -0.04 1.46 1.23 2jftA1 LYS 50 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 2jftA1 LYS 50 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2jftA1 LYS 50 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 2jftA1 LYS 50 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 2jftA1 LYS 50 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2jftA1 THR 51 H 0.01 0.61 -0.19 -0.55 8.28 8.17 2jftA1 THR 51 HA 0.01 0.04 0.44 -0.75 4.39 4.13 2jftA1 THR 51 HB 0.01 0.08 0.14 -0.04 4.32 4.51 2jftA1 THR 51 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 2jftA1 LEU 52 H 0.01 0.57 -0.15 -0.55 8.37 8.26 2jftA1 LEU 52 HA 0.04 0.01 0.28 -0.75 4.35 3.92 2jftA1 LEU 52 HB2 0.01 0.04 -0.00 -0.04 1.64 1.64 2jftA1 LEU 52 HB3 -0.00 0.06 0.07 -0.04 1.64 1.72 2jftA1 LEU 52 HG -0.03 -0.01 -0.34 -0.04 1.64 1.23 2jftA1 LEU 52 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 2jftA1 LEU 52 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.59 2jftA1 SER 53 H 0.01 0.64 -0.24 -0.55 8.46 8.33 2jftA1 SER 53 HA 0.05 -0.03 0.33 -0.75 4.49 4.09 2jftA1 SER 53 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2jftA1 SER 53 HB3 0.01 0.13 0.12 -0.04 3.93 4.15 2jftA1 ALA 54 H 0.03 0.51 -0.21 -0.55 8.40 8.19 2jftA1 ALA 54 HA 0.03 0.02 0.44 -0.75 4.34 4.08 2jftA1 ALA 54 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2jftA1 GLY 55 H 0.05 0.59 -0.17 -0.55 8.43 8.36 2jftA1 GLY 55 HA2 0.03 0.03 0.44 -0.51 4.01 4.00 2jftA1 GLY 55 HA3 0.06 0.01 0.31 -0.51 4.01 3.87 2jftA1 PHE 56 H 0.19 0.61 -0.15 -0.55 8.34 8.44 2jftA1 PHE 56 HA 0.03 0.07 0.24 -0.75 4.62 4.20 2jftA1 PHE 56 HB2 0.00 0.01 0.03 -0.04 3.15 3.15 2jftA1 PHE 56 HB3 -0.01 0.07 0.04 -0.04 3.06 3.11 2jftA1 PHE 56 HD2 0.02 0.03 -0.12 -0.04 7.28 7.16 2jftA1 PHE 56 HE2 0.12 -0.02 -0.11 -0.04 7.38 7.32 2jftA1 PHE 56 HZ -0.06 -0.00 -0.18 -0.04 7.32 7.04 2jftA1 ALA 57 H 0.09 0.50 -0.26 -0.55 8.40 8.18 2jftA1 ALA 57 HA -0.08 -0.02 0.30 -0.75 4.34 3.79 2jftA1 ALA 57 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2jftA1 ALA 58 H -0.02 0.36 -0.41 -0.55 8.40 7.78 2jftA1 ALA 58 HA -0.04 0.03 0.49 -0.75 4.34 4.07 2jftA1 ALA 58 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 2jftA1 ALA 59 H -0.13 0.36 -0.61 -0.55 8.40 7.47 2jftA1 ALA 59 HA -0.09 0.13 0.66 -0.75 4.34 4.28 2jftA1 ALA 59 HB3 -0.03 -0.02 0.00 -0.04 1.41 1.32 2jftA1 PRO 60 HA -1.24 0.08 0.60 -0.51 4.44 3.38 2jftA1 PRO 60 HB2 -0.33 -0.09 0.16 -0.04 2.28 1.98 2jftA1 PRO 60 HB3 -0.79 0.07 0.03 -0.04 2.02 1.29 2jftA1 PRO 60 HG2 -0.14 -0.05 0.08 -0.04 2.03 1.89 2jftA1 PRO 60 HG3 -0.16 0.04 0.06 -0.04 2.03 1.93 2jftA1 PRO 60 HD2 -0.14 0.07 -0.00 -0.04 3.68 3.57 2jftA1 PRO 60 HD3 -0.21 0.34 -0.17 -0.04 3.65 3.56 2jftA1 ASP 61 H -0.03 0.49 0.15 -0.55 8.40 8.47 2jftA1 ASP 61 HA -0.17 0.21 0.60 -0.75 4.63 4.52 2jftA1 ASP 61 HB2 -0.19 -0.03 0.20 -0.04 2.71 2.65 2jftA1 ASP 61 HB3 -0.10 0.16 -0.11 -0.04 2.70 2.60 2jftA1 ARG 62 H -0.32 0.28 0.16 -0.55 8.46 8.03 2jftA1 ARG 62 HA 0.21 0.08 0.41 -0.75 4.34 4.28 2jftA1 ARG 62 HB2 -0.17 0.18 0.13 -0.04 1.90 2.00 2jftA1 ARG 62 HB3 -0.11 -0.02 0.17 -0.04 1.80 1.79 2jftA1 ARG 62 HG2 0.00 -0.03 -0.25 -0.04 1.67 1.36 2jftA1 ARG 62 HG3 0.06 -0.05 -0.02 -0.04 1.67 1.62 2jftA1 ARG 62 HD2 -0.02 0.06 -0.04 -0.04 3.22 3.19 2jftA1 ARG 62 HD3 -0.06 0.04 -0.01 -0.04 3.22 3.15 2jftA1 ASP 63 H -0.02 0.14 -0.05 -0.55 8.40 7.92 2jftA1 ASP 63 HA 0.03 0.08 0.38 -0.75 4.63 4.37 2jftA1 ASP 63 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 2jftA1 ASP 63 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 2jftA1 GLY 64 H 0.04 0.04 -0.34 -0.55 8.43 7.62 2jftA1 GLY 64 HA2 0.04 0.02 0.45 -0.51 4.01 4.01 2jftA1 GLY 64 HA3 0.03 0.42 0.37 -0.51 4.01 4.33 2jftA1 LEU 65 H 0.26 0.55 -0.10 -0.55 8.37 8.53 2jftA1 LEU 65 HA 0.31 0.04 0.54 -0.75 4.35 4.48 2jftA1 LEU 65 HB2 0.49 0.04 0.07 -0.04 1.64 2.19 2jftA1 LEU 65 HB3 0.26 0.13 0.15 -0.04 1.64 2.14 2jftA1 LEU 65 HG 0.06 -0.05 -0.27 -0.04 1.64 1.35 2jftA1 LEU 65 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 2jftA1 LEU 65 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2jftA1 LEU 66 H 0.10 0.54 -0.11 -0.55 8.37 8.36 2jftA1 LEU 66 HA 0.05 -0.02 0.34 -0.75 4.35 3.97 2jftA1 LEU 66 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 2jftA1 LEU 66 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 2jftA1 LEU 66 HG 0.07 0.11 0.03 -0.04 1.64 1.81 2jftA1 LEU 66 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2jftA1 LEU 66 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2jftA1 GLU 67 H 0.06 0.64 -0.11 -0.55 8.60 8.64 2jftA1 GLU 67 HA 0.03 -0.01 0.53 -0.75 4.29 4.09 2jftA1 GLU 67 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2jftA1 GLU 67 HB3 0.04 0.12 0.15 -0.04 1.99 2.25 2jftA1 GLU 67 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2jftA1 GLU 67 HG3 0.03 -0.01 -0.22 -0.04 2.34 2.10 2jftA1 ALA 68 H 0.08 0.62 -0.30 -0.55 8.40 8.25 2jftA1 ALA 68 HA 0.05 -0.00 0.39 -0.75 4.34 4.02 2jftA1 ALA 68 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 2jftA1 VAL 69 H 0.05 0.54 -0.24 -0.55 8.24 8.04 2jftA1 VAL 69 HA 0.02 -0.02 0.42 -0.75 4.13 3.80 2jftA1 VAL 69 HB 0.02 0.20 0.13 -0.04 2.12 2.43 2jftA1 VAL 69 HG13 0.00 -0.04 -0.14 -0.04 0.97 0.75 2jftA1 VAL 69 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2jftA1 GLN 70 H 0.02 0.53 -0.16 -0.55 8.47 8.32 2jftA1 GLN 70 HA -0.01 -0.06 0.43 -0.75 4.36 3.97 2jftA1 GLN 70 HB2 0.02 0.17 0.19 -0.04 2.15 2.49 2jftA1 GLN 70 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2jftA1 GLN 70 HG2 0.01 0.19 0.10 -0.04 2.40 2.66 2jftA1 GLN 70 HG3 0.01 -0.00 0.04 -0.04 2.39 2.39 2jftA1 GLN 70 HE21 -0.08 0.17 0.08 -0.04 6.97 7.10 2jftA1 GLN 70 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 2jftA1 GLN 71 H 0.02 0.69 -0.12 -0.55 8.47 8.52 2jftA1 GLN 71 HA 0.03 -0.00 0.53 -0.75 4.36 4.15 2jftA1 GLN 71 HB2 0.03 0.11 0.10 -0.04 2.15 2.35 2jftA1 GLN 71 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 2jftA1 GLN 71 HG2 0.02 0.19 0.02 -0.04 2.40 2.60 2jftA1 GLN 71 HG3 0.02 0.00 -0.03 -0.04 2.39 2.35 2jftA1 GLN 71 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 2jftA1 GLN 71 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 2jftA1 ALA 72 H 0.02 0.67 -0.21 -0.55 8.40 8.33 2jftA1 ALA 72 HA 0.02 0.01 0.48 -0.75 4.34 4.09 2jftA1 ALA 72 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2jftA1 ASN 73 H 0.01 0.61 -0.13 -0.55 8.53 8.48 2jftA1 ASN 73 HA 0.03 -0.11 0.47 -0.75 4.76 4.38 2jftA1 ASN 73 HB2 -0.01 0.00 0.12 -0.04 2.88 2.95 2jftA1 ASN 73 HB3 -0.00 0.25 0.18 -0.04 2.79 3.17 2jftA1 ASN 73 HD21 -0.10 0.27 -0.27 -0.04 7.03 6.89 2jftA1 ASN 73 HD22 -0.03 0.15 -0.20 -0.04 7.74 7.62 2jftA1 LEU 74 H 0.04 0.61 -0.11 -0.55 8.37 8.36 2jftA1 LEU 74 HA 0.13 0.00 0.40 -0.75 4.35 4.12 2jftA1 LEU 74 HB2 0.04 0.00 0.16 -0.04 1.64 1.81 2jftA1 LEU 74 HB3 0.07 0.00 -0.01 -0.04 1.64 1.66 2jftA1 LEU 74 HG 0.04 0.11 0.11 -0.04 1.64 1.86 2jftA1 LEU 74 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 2jftA1 LEU 74 HD23 0.08 0.01 0.07 -0.04 0.89 1.01 2jftA1 ARG 75 H 0.04 0.66 -0.14 -0.55 8.46 8.47 2jftA1 ARG 75 HA 0.02 0.00 0.45 -0.75 4.34 4.06 2jftA1 ARG 75 HB2 0.02 0.00 0.10 -0.04 1.90 1.98 2jftA1 ARG 75 HB3 0.02 0.00 0.12 -0.04 1.80 1.90 2jftA1 ARG 75 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2jftA1 ARG 75 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.41 2jftA1 ARG 75 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2jftA1 ARG 75 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2jftA1 VAL 76 H 0.04 0.62 -0.13 -0.55 8.24 8.23 2jftA1 VAL 76 HA 0.00 0.03 0.38 -0.75 4.13 3.80 2jftA1 VAL 76 HB 0.04 0.01 0.12 -0.04 2.12 2.25 2jftA1 VAL 76 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2jftA1 VAL 76 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 2jftA1 PHE 77 H 0.18 0.51 -0.15 -0.55 8.34 8.33 2jftA1 PHE 77 HA -0.01 0.25 0.49 -0.75 4.62 4.60 2jftA1 PHE 77 HB2 0.00 -0.13 -0.14 -0.04 3.15 2.83 2jftA1 PHE 77 HB3 0.00 0.03 0.03 -0.04 3.06 3.08 2jftA1 PHE 77 HD2 0.01 0.09 -0.21 -0.04 7.28 7.13 2jftA1 PHE 77 HE2 0.01 0.08 -0.09 -0.04 7.38 7.34 2jftA1 PHE 77 HZ 0.01 0.04 -0.03 -0.04 7.32 7.29 2jftA1 GLU 78 H 0.04 0.59 -0.14 -0.55 8.60 8.55 2jftA1 GLU 78 HA -0.24 0.02 0.44 -0.75 4.29 3.76 2jftA1 GLU 78 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 2jftA1 GLU 78 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 2jftA1 GLU 78 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2jftA1 GLU 78 HG3 0.06 0.07 0.08 -0.04 2.34 2.51 2jftA1 LEU 79 H -0.05 0.39 -0.26 -0.55 8.37 7.90 2jftA1 LEU 79 HA -0.07 0.10 0.48 -0.75 4.35 4.10 2jftA1 LEU 79 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 2jftA1 LEU 79 HB3 -0.06 -0.07 0.01 -0.04 1.64 1.48 2jftA1 LEU 79 HG -0.04 0.03 0.00 -0.04 1.64 1.59 2jftA1 LEU 79 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.74 2jftA1 LEU 79 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2jftA1 LEU 80 H -0.08 0.48 -0.03 -0.55 8.37 8.19 2jftA1 LEU 80 HA -0.05 0.14 0.86 -0.75 4.35 4.55 2jftA1 LEU 80 HB2 -0.02 0.21 0.07 -0.04 1.64 1.85 2jftA1 LEU 80 HB3 -0.04 -0.12 0.12 -0.04 1.64 1.56 2jftA1 LEU 80 HG -0.03 0.04 -0.10 -0.04 1.64 1.51 2jftA1 LEU 80 HD13 -0.05 -0.05 -0.14 -0.04 0.93 0.65 2jftA1 LEU 80 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 2jftA1 GLY 81 H -0.25 0.48 -0.02 -0.55 8.43 8.08 2jftA1 GLY 81 HA2 -0.03 0.02 0.26 -0.51 4.01 3.76 2jftA1 GLY 81 HA3 -0.57 0.08 0.35 -0.51 4.01 3.36 2jftA1 ASP 82 H -0.12 0.09 -0.42 -0.55 8.40 7.40 2jftA1 ASP 82 HA -0.05 0.22 0.83 -0.75 4.63 4.87 2jftA1 ASP 82 HB2 -0.07 0.01 -0.00 -0.04 2.71 2.61 2jftA1 ASP 82 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.71 2jftA1 GLU 83 H -0.03 0.39 -0.18 -0.55 8.60 8.23 2jftA1 GLU 83 HA -0.01 0.04 0.53 -0.75 4.29 4.10 2jftA1 GLU 83 HB2 -0.01 0.20 0.19 -0.04 2.09 2.43 2jftA1 GLU 83 HB3 -0.00 -0.16 0.13 -0.04 1.99 1.91 2jftA1 GLU 83 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.33 2jftA1 GLU 83 HG3 -0.02 -0.08 0.13 -0.04 2.34 2.33 2jftA1 PRO 84 HA 0.01 0.16 0.39 -0.51 4.44 4.49 2jftA1 PRO 84 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.24 2jftA1 PRO 84 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2jftA1 PRO 84 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 2jftA1 PRO 84 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2jftA1 PRO 84 HD2 0.00 0.02 0.24 -0.04 3.68 3.91 2jftA1 PRO 84 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2jftA1 THR 85 H 0.02 0.11 -0.17 -0.55 8.28 7.69 2jftA1 THR 85 HA 0.04 0.23 0.67 -0.75 4.39 4.58 2jftA1 THR 85 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 2jftA1 THR 85 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 2jftA1 VAL 86 H 0.09 0.12 0.11 -0.55 8.24 8.00 2jftA1 VAL 86 HA 0.06 0.24 0.54 -0.75 4.13 4.21 2jftA1 VAL 86 HB 0.19 -0.08 0.09 -0.04 2.12 2.28 2jftA1 VAL 86 HG13 0.21 -0.00 -0.21 -0.04 0.97 0.93 2jftA1 VAL 86 HG23 0.09 0.03 -0.02 -0.04 0.95 1.01 2jftA1 SER 87 H -0.04 0.39 0.22 -0.55 8.46 8.48 2jftA1 SER 87 HA -0.42 0.13 0.70 -0.75 4.49 4.15 2jftA1 SER 87 HB2 -0.13 0.12 0.02 -0.04 3.95 3.92 2jftA1 SER 87 HB3 -0.23 0.05 -0.13 -0.04 3.93 3.58 2jftA1 GLY 88 H -1.23 0.42 0.26 -0.55 8.43 7.33 2jftA1 GLY 88 HA2 -0.22 0.15 0.46 -0.51 4.01 3.89 2jftA1 GLY 88 HA3 -0.35 0.03 0.24 -0.51 4.01 3.42 2jftA1 THR 89 H 0.02 0.56 0.29 -0.55 8.28 8.61 2jftA1 THR 89 HA 0.11 0.19 0.86 -0.75 4.39 4.79 2jftA1 THR 89 HB -0.02 -0.01 -0.44 -0.04 4.32 3.80 2jftA1 THR 89 HG23 0.01 0.02 -0.28 -0.04 1.22 0.94 2jftA1 THR 90 H 0.13 0.54 0.30 -0.55 8.28 8.71 2jftA1 THR 90 HA 0.08 0.15 0.90 -0.75 4.39 4.78 2jftA1 THR 90 HB 0.04 0.04 0.36 -0.04 4.32 4.72 2jftA1 THR 90 HG23 0.07 0.06 0.20 -0.04 1.22 1.51 2jftA1 LEU 91 H 0.04 0.61 0.38 -0.55 8.37 8.85 2jftA1 LEU 91 HA 0.02 0.00 0.62 -0.75 4.35 4.24 2jftA1 LEU 91 HB2 0.02 0.00 -0.09 -0.04 1.64 1.53 2jftA1 LEU 91 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 2jftA1 LEU 91 HG 0.00 0.00 -0.37 -0.04 1.64 1.23 2jftA1 LEU 91 HD13 0.00 0.03 -0.17 -0.04 0.93 0.75 2jftA1 LEU 91 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 2jftA1 THR 92 H 0.01 0.73 0.31 -0.55 8.28 8.77 2jftA1 THR 92 HA -0.00 0.27 1.03 -0.75 4.39 4.94 2jftA1 THR 92 HB -0.01 -0.08 0.16 -0.04 4.32 4.35 2jftA1 THR 92 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 2jftA1 ALA 93 H -0.01 0.76 0.35 -0.55 8.40 8.95 2jftA1 ALA 93 HA -0.03 0.28 1.12 -0.75 4.34 4.96 2jftA1 ALA 93 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 2jftA1 VAL 94 H -0.03 0.80 0.38 -0.55 8.24 8.85 2jftA1 VAL 94 HA -0.05 0.36 1.04 -0.75 4.13 4.72 2jftA1 VAL 94 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 2jftA1 VAL 94 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 2jftA1 VAL 94 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 2jftA1 ALA 95 H -0.17 0.59 0.28 -0.55 8.40 8.56 2jftA1 ALA 95 HA -0.36 0.37 0.98 -0.75 4.34 4.58 2jftA1 ALA 95 HB3 -0.92 -0.00 -0.00 -0.04 1.41 0.44 2jftA1 VAL 96 H -0.11 0.67 0.11 -0.55 8.24 8.36 2jftA1 VAL 96 HA -0.03 0.07 0.58 -0.75 4.13 4.00 2jftA1 VAL 96 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 2jftA1 VAL 96 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 2jftA1 VAL 96 HG23 0.03 0.02 -0.12 -0.04 0.95 0.85 2jftA1 PHE 97 H -0.06 0.39 -0.25 -0.55 8.34 7.87 2jftA1 PHE 97 HA 0.07 0.00 0.39 -0.75 4.62 4.33 2jftA1 PHE 97 HB2 0.04 0.22 -0.35 -0.04 3.15 3.02 2jftA1 PHE 97 HB3 0.04 -0.03 -0.15 -0.04 3.06 2.88 2jftA1 PHE 97 HD2 0.07 0.12 -0.06 -0.04 7.28 7.38 2jftA1 PHE 97 HE2 0.16 0.05 -0.23 -0.04 7.38 7.32 2jftA1 PHE 97 HZ 0.34 0.05 -0.47 -0.04 7.32 7.20 2jftA1 GLU 98 H 0.20 0.10 0.13 -0.55 8.60 8.48 2jftA1 GLU 98 HA 0.08 0.21 0.64 -0.75 4.29 4.47 2jftA1 GLU 98 HB2 0.08 -0.06 0.10 -0.04 2.09 2.16 2jftA1 GLU 98 HB3 0.05 0.02 0.14 -0.04 1.99 2.16 2jftA1 GLU 98 HG2 0.09 0.01 0.10 -0.04 2.34 2.50 2jftA1 GLU 98 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 2jftA1 PRO 99 HA 0.03 0.11 0.34 -0.51 4.44 4.41 2jftA1 PRO 99 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 2jftA1 PRO 99 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2jftA1 PRO 99 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 2jftA1 PRO 99 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2jftA1 PRO 99 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 2jftA1 PRO 99 HD3 0.05 0.18 0.25 -0.04 3.65 4.08 2jftA1 GLY 100 H 0.02 0.11 -0.22 -0.55 8.43 7.79 2jftA1 GLY 100 HA2 -0.01 0.12 0.37 -0.51 4.01 3.98 2jftA1 GLY 100 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 2jftA1 GLN 101 H -0.01 0.27 -0.44 -0.55 8.47 7.75 2jftA1 GLN 101 HA -0.15 0.18 0.80 -0.75 4.36 4.43 2jftA1 GLN 101 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 2jftA1 GLN 101 HB3 -0.58 -0.06 0.19 -0.04 2.02 1.54 2jftA1 GLN 101 HG2 -0.11 0.07 -0.02 -0.04 2.40 2.30 2jftA1 GLN 101 HG3 -0.02 -0.07 -0.09 -0.04 2.39 2.17 2jftA1 GLN 101 HE21 -0.03 0.39 0.17 -0.04 6.97 7.46 2jftA1 GLN 101 HE22 -0.11 -0.07 0.06 -0.04 7.69 7.53 2jftA1 GLY 102 H -0.04 0.52 -0.32 -0.55 8.43 8.04 2jftA1 GLY 102 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 2jftA1 GLY 102 HA3 -0.08 0.06 0.60 -0.51 4.01 4.07 2jftA1 GLY 103 H 0.06 0.25 -0.34 -0.55 8.43 7.86 2jftA1 GLY 103 HA2 0.10 0.07 -0.03 -0.51 4.01 3.64 2jftA1 GLY 103 HA3 0.06 0.08 0.42 -0.51 4.01 4.06 2jftA1 PRO 104 HA 0.08 0.08 0.62 -0.51 4.44 4.71 2jftA1 PRO 104 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 2jftA1 PRO 104 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 2jftA1 PRO 104 HG2 0.04 0.02 0.03 -0.04 2.03 2.07 2jftA1 PRO 104 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2jftA1 PRO 104 HD2 0.05 0.16 0.24 -0.04 3.68 4.08 2jftA1 PRO 104 HD3 0.07 0.12 0.19 -0.04 3.65 3.99 2jftA1 LEU 105 H 0.02 0.46 0.39 -0.55 8.37 8.70 2jftA1 LEU 105 HA 0.07 0.19 0.91 -0.75 4.35 4.77 2jftA1 LEU 105 HB2 0.30 0.19 -0.12 -0.04 1.64 1.97 2jftA1 LEU 105 HB3 0.19 -0.13 0.06 -0.04 1.64 1.72 2jftA1 LEU 105 HG 0.09 0.03 -0.20 -0.04 1.64 1.51 2jftA1 LEU 105 HD13 0.02 0.03 -0.27 -0.04 0.93 0.68 2jftA1 LEU 105 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.93 2jftA1 VAL 106 H 0.07 0.74 0.32 -0.55 8.24 8.82 2jftA1 VAL 106 HA 0.01 0.33 1.14 -0.75 4.13 4.85 2jftA1 VAL 106 HB 0.02 -0.03 -0.08 -0.04 2.12 1.99 2jftA1 VAL 106 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 2jftA1 VAL 106 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.71 2jftA1 VAL 107 H 0.01 0.69 0.35 -0.55 8.24 8.74 2jftA1 VAL 107 HA 0.05 0.36 0.92 -0.75 4.13 4.71 2jftA1 VAL 107 HB 0.01 -0.07 0.09 -0.04 2.12 2.12 2jftA1 VAL 107 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2jftA1 VAL 107 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 2jftA1 ASN 108 H 0.05 0.62 0.29 -0.55 8.53 8.94 2jftA1 ASN 108 HA 0.02 0.33 1.26 -0.75 4.76 5.61 2jftA1 ASN 108 HB2 -0.03 -0.02 0.04 -0.04 2.88 2.83 2jftA1 ASN 108 HB3 -0.01 0.02 -0.22 -0.04 2.79 2.54 2jftA1 ASN 108 HD21 -0.11 -0.03 0.02 -0.04 7.03 6.88 2jftA1 ASN 108 HD22 -0.18 0.03 -0.13 -0.04 7.74 7.41 2jftA1 ILE 109 H 0.05 0.74 0.38 -0.55 8.25 8.87 2jftA1 ILE 109 HA 0.34 0.09 0.63 -0.75 4.18 4.49 2jftA1 ILE 109 HB 0.03 0.00 -0.11 -0.04 1.89 1.78 2jftA1 ILE 109 HG12 0.05 0.00 -0.41 -0.04 1.49 1.10 2jftA1 ILE 109 HG13 -0.02 0.04 -0.01 -0.04 1.21 1.18 2jftA1 ILE 109 HG23 0.03 0.01 0.02 -0.04 0.93 0.95 2jftA1 ILE 109 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.58 2jftA1 GLY 110 H 0.57 0.22 0.19 -0.55 8.43 8.86 2jftA1 GLY 110 HA2 0.08 0.26 0.49 -0.51 4.01 4.33 2jftA1 GLY 110 HA3 0.05 0.05 0.95 -0.51 4.01 4.56 2jftA1 ASP 111 H -0.02 0.14 0.15 -0.55 8.40 8.12 2jftA1 ASP 111 HA -0.14 0.20 0.87 -0.75 4.63 4.80 2jftA1 ASP 111 HB2 -0.09 0.05 0.10 -0.04 2.71 2.73 2jftA1 ASP 111 HB3 -0.08 -0.00 -0.23 -0.04 2.70 2.35 2jftA1 SER 112 H -0.05 0.12 -0.14 -0.55 8.46 7.84 2jftA1 SER 112 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2jftA1 SER 112 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2jftA1 SER 112 HB3 0.02 0.13 -0.08 -0.04 3.93 3.96 2jftA1 PRO 113 HA -0.21 0.03 0.14 -0.51 4.44 3.88 2jftA1 PRO 113 HB2 -0.96 0.01 -0.21 -0.04 2.28 1.08 2jftA1 PRO 113 HB3 -0.46 0.04 -0.07 -0.04 2.02 1.48 2jftA1 PRO 113 HG2 -0.15 0.04 -0.08 -0.04 2.03 1.80 2jftA1 PRO 113 HG3 -0.18 0.01 -0.20 -0.04 2.03 1.62 2jftA1 PRO 113 HD2 0.07 0.07 0.01 -0.04 3.68 3.78 2jftA1 PRO 113 HD3 -0.02 0.27 0.17 -0.04 3.65 4.02 2jftA1 LEU 114 H -0.24 0.07 0.18 -0.55 8.37 7.83 2jftA1 LEU 114 HA -0.07 0.31 1.01 -0.75 4.35 4.85 2jftA1 LEU 114 HB2 -0.06 0.02 0.01 -0.04 1.64 1.57 2jftA1 LEU 114 HB3 -0.10 -0.11 0.11 -0.04 1.64 1.49 2jftA1 LEU 114 HG -0.04 -0.02 -0.39 -0.04 1.64 1.15 2jftA1 LEU 114 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.84 2jftA1 LEU 114 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.68 2jftA1 TYR 115 H 0.13 0.81 0.37 -0.55 8.29 9.06 2jftA1 TYR 115 HA -0.02 0.18 1.10 -0.75 4.56 5.07 2jftA1 TYR 115 HB2 0.02 -0.03 -0.07 -0.04 3.06 2.94 2jftA1 TYR 115 HB3 0.02 0.01 -0.14 -0.04 2.98 2.83 2jftA1 TYR 115 HD2 -0.01 0.07 -0.32 -0.04 7.15 6.85 2jftA1 TYR 115 HE2 -0.19 -0.01 -0.18 -0.04 6.85 6.43 2jftA1 ARG 116 H 0.10 0.53 0.34 -0.55 8.46 8.88 2jftA1 ARG 116 HA 0.06 0.28 1.08 -0.75 4.34 5.00 2jftA1 ARG 116 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 2jftA1 ARG 116 HB3 0.04 -0.05 0.11 -0.04 1.80 1.86 2jftA1 ARG 116 HG2 0.04 -0.01 -0.30 -0.04 1.67 1.35 2jftA1 ARG 116 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 2jftA1 ARG 116 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2jftA1 ARG 116 HD3 0.02 0.17 0.04 -0.04 3.22 3.41 2jftA1 ILE 117 H 0.04 0.88 0.36 -0.55 8.25 8.99 2jftA1 ILE 117 HA 0.06 0.39 0.96 -0.75 4.18 4.83 2jftA1 ILE 117 HB 0.02 0.01 0.17 -0.04 1.89 2.06 2jftA1 ILE 117 HG12 0.02 -0.03 -0.21 -0.04 1.49 1.23 2jftA1 ILE 117 HG13 0.06 -0.15 -0.52 -0.04 1.21 0.55 2jftA1 ILE 117 HG23 0.01 0.02 -0.23 -0.04 0.93 0.69 2jftA1 ILE 117 HD13 -0.00 0.04 -0.24 -0.04 0.88 0.63 2jftA1 ARG 118 H 0.08 0.66 0.23 -0.55 8.46 8.87 2jftA1 ARG 118 HA 0.04 0.14 0.82 -0.75 4.34 4.58 2jftA1 ARG 118 HB2 0.03 0.02 -0.16 -0.04 1.90 1.76 2jftA1 ARG 118 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.79 2jftA1 ARG 118 HG2 0.04 0.02 -0.26 -0.04 1.67 1.42 2jftA1 ARG 118 HG3 0.03 0.03 -0.02 -0.04 1.67 1.67 2jftA1 ARG 118 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2jftA1 ARG 118 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 2jftA1 ASP 119 H 0.04 0.25 0.13 -0.55 8.40 8.26 2jftA1 ASP 119 HA 0.04 0.08 0.33 -0.75 4.63 4.33 2jftA1 ASP 119 HB2 0.13 0.10 -0.02 -0.04 2.71 2.88 2jftA1 ASP 119 HB3 0.09 0.02 0.20 -0.04 2.70 2.97 2jftA1 GLY 120 H 0.03 0.07 -0.37 -0.55 8.43 7.60 2jftA1 GLY 120 HA2 -0.02 0.02 0.21 -0.51 4.01 3.70 2jftA1 GLY 120 HA3 -0.05 0.15 0.44 -0.51 4.01 4.04 2jftA1 HIS 121 H 0.14 0.55 -0.38 -0.55 8.41 8.17 2jftA1 HIS 121 HA 0.02 0.12 0.75 -0.75 4.63 4.77 2jftA1 HIS 121 HB2 0.02 0.19 0.09 -0.04 3.26 3.52 2jftA1 HIS 121 HB3 0.02 -0.07 -0.10 -0.04 3.20 3.01 2jftA1 HIS 121 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.88 2jftA1 HIS 121 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2jftA1 MET 122 H 0.10 0.20 0.13 -0.55 8.47 8.34 2jftA1 MET 122 HA 0.09 0.00 0.91 -0.75 4.52 4.76 2jftA1 MET 122 HB2 0.02 0.00 -0.13 -0.04 2.15 2.00 2jftA1 MET 122 HB3 0.06 -0.04 0.08 -0.04 2.03 2.09 2jftA1 MET 122 HG2 0.05 -0.07 -0.37 -0.04 2.63 2.20 2jftA1 MET 122 HG3 0.01 0.00 -0.21 -0.04 2.56 2.32 2jftA1 MET 122 HE3 -0.56 -0.01 -0.21 -0.04 2.10 1.27 2jftA1 GLU 123 H 0.12 0.69 0.28 -0.55 8.60 9.15 2jftA1 GLU 123 HA 0.11 0.11 0.89 -0.75 4.29 4.65 2jftA1 GLU 123 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 2jftA1 GLU 123 HB3 0.06 0.00 -0.18 -0.04 1.99 1.83 2jftA1 GLU 123 HG2 0.05 0.08 0.05 -0.04 2.34 2.48 2jftA1 GLU 123 HG3 0.03 -0.04 -0.21 -0.04 2.34 2.07 2jftA1 GLN 124 H 0.04 0.18 0.15 -0.55 8.47 8.29 2jftA1 GLN 124 HA -0.26 0.14 0.77 -0.75 4.36 4.26 2jftA1 GLN 124 HB2 -0.15 -0.03 0.04 -0.04 2.15 1.97 2jftA1 GLN 124 HB3 -0.12 0.00 0.15 -0.04 2.02 2.01 2jftA1 GLN 124 HG2 -0.25 0.20 -0.14 -0.04 2.40 2.17 2jftA1 GLN 124 HG3 -0.57 -0.01 0.01 -0.04 2.39 1.78 2jftA1 GLN 124 HE21 -0.22 -0.11 -0.10 -0.04 6.97 6.50 2jftA1 GLN 124 HE22 -0.23 0.39 -0.12 -0.04 7.69 7.69 2jftA1 LEU 125 H -0.18 0.65 0.40 -0.55 8.37 8.70 2jftA1 LEU 125 HA -0.07 0.17 0.70 -0.75 4.35 4.40 2jftA1 LEU 125 HB2 -0.07 -0.03 -0.06 -0.04 1.64 1.44 2jftA1 LEU 125 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.56 2jftA1 LEU 125 HG -0.02 -0.06 -0.08 -0.04 1.64 1.44 2jftA1 LEU 125 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 2jftA1 LEU 125 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.70 2jftA1 THR 126 H -0.19 0.07 0.11 -0.55 8.28 7.73 2jftA1 THR 126 HA -0.10 0.19 0.75 -0.75 4.39 4.47 2jftA1 THR 126 HB -0.15 0.11 -0.03 -0.04 4.32 4.21 2jftA1 THR 126 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.07 2jftA1 ASP 127 H -0.12 0.15 0.10 -0.55 8.40 7.98 2jftA1 ASP 127 HA -0.15 0.17 0.89 -0.75 4.63 4.78 2jftA1 ASP 127 HB2 -0.07 0.00 0.06 -0.04 2.71 2.66 2jftA1 ASP 127 HB3 -0.09 0.07 -0.01 -0.04 2.70 2.63 2jftA1 ASP 128 H -0.17 0.19 0.11 -0.55 8.40 7.98 2jftA1 ASP 128 HA -0.32 0.24 0.73 -0.75 4.63 4.54 2jftA1 ASP 128 HB2 -0.15 -0.05 0.15 -0.04 2.71 2.62 2jftA1 ASP 128 HB3 -0.14 -0.03 -0.12 -0.04 2.70 2.37 2jftA1 HIS 129 H -0.37 0.71 0.13 -0.55 8.41 8.33 2jftA1 HIS 129 HA -0.06 0.22 0.67 -0.75 4.63 4.71 2jftA1 HIS 129 HB2 -0.04 -0.13 0.38 -0.04 3.26 3.43 2jftA1 HIS 129 HB3 -0.04 0.02 0.12 -0.04 3.20 3.25 2jftA1 HIS 129 HD2 -0.05 0.09 -0.23 -0.04 6.97 6.74 2jftA1 HIS 129 HE1 -0.03 0.21 0.06 -0.04 7.75 7.95 2jftA1 SER 130 H -0.05 0.44 -0.13 -0.55 8.46 8.17 2jftA1 SER 130 HA -0.07 0.21 0.74 -0.75 4.49 4.62 2jftA1 SER 130 HB2 -0.10 0.22 0.03 -0.04 3.95 4.07 2jftA1 SER 130 HB3 -0.08 0.01 -0.20 -0.04 3.93 3.62 2jftA1 VAL 131 H -0.12 0.62 0.21 -0.55 8.24 8.41 2jftA1 VAL 131 HA -0.09 0.10 0.31 -0.75 4.13 3.70 2jftA1 VAL 131 HB -0.13 0.06 0.12 -0.04 2.12 2.14 2jftA1 VAL 131 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 2jftA1 VAL 131 HG23 -0.09 0.06 0.05 -0.04 0.95 0.92 2jftA1 ALA 132 H -0.19 0.12 -0.23 -0.55 8.40 7.56 2jftA1 ALA 132 HA -0.47 0.13 0.40 -0.75 4.34 3.64 2jftA1 ALA 132 HB3 -0.19 -0.01 0.05 -0.04 1.41 1.22 2jftA1 GLY 133 H -0.13 0.02 -0.25 -0.55 8.43 7.53 2jftA1 GLY 133 HA2 -0.11 0.01 0.44 -0.51 4.01 3.84 2jftA1 GLY 133 HA3 -0.11 0.11 0.34 -0.51 4.01 3.84 2jftA1 GLU 134 H -0.08 0.58 -0.19 -0.55 8.60 8.36 2jftA1 GLU 134 HA -0.03 0.04 0.52 -0.75 4.29 4.06 2jftA1 GLU 134 HB2 -0.06 0.13 0.10 -0.04 2.09 2.22 2jftA1 GLU 134 HB3 -0.03 0.01 0.03 -0.04 1.99 1.95 2jftA1 GLU 134 HG2 -0.03 0.10 0.03 -0.04 2.34 2.41 2jftA1 GLU 134 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 2jftA1 LEU 135 H -0.11 0.34 -0.22 -0.55 8.37 7.84 2jftA1 LEU 135 HA -0.04 0.10 0.50 -0.75 4.35 4.16 2jftA1 LEU 135 HB2 -0.11 0.12 0.13 -0.04 1.64 1.74 2jftA1 LEU 135 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.49 2jftA1 LEU 135 HG -0.11 0.15 0.08 -0.04 1.64 1.71 2jftA1 LEU 135 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 2jftA1 LEU 135 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jftA1 VAL 136 H -0.07 0.35 -0.23 -0.55 8.24 7.74 2jftA1 VAL 136 HA -0.03 0.23 0.55 -0.75 4.13 4.13 2jftA1 VAL 136 HB -0.07 0.13 0.19 -0.04 2.12 2.33 2jftA1 VAL 136 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 2jftA1 VAL 136 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 2jftA1 ARG 137 H -0.05 0.45 -0.08 -0.55 8.46 8.23 2jftA1 ARG 137 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2jftA1 ARG 137 HB2 -0.03 -0.04 0.14 -0.04 1.90 1.93 2jftA1 ARG 137 HB3 -0.02 0.11 0.14 -0.04 1.80 1.98 2jftA1 ARG 137 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.61 2jftA1 ARG 137 HG3 -0.03 0.00 0.11 -0.04 1.67 1.71 2jftA1 ARG 137 HD2 -0.00 -0.09 -0.01 -0.04 3.22 3.07 2jftA1 ARG 137 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 2jftA1 MET 138 H -0.03 0.26 -0.52 -0.55 8.47 7.63 2jftA1 MET 138 HA -0.02 0.09 0.61 -0.75 4.52 4.45 2jftA1 MET 138 HB2 -0.02 -0.02 0.13 -0.04 2.15 2.20 2jftA1 MET 138 HB3 -0.01 -0.02 0.15 -0.04 2.03 2.10 2jftA1 MET 138 HG2 -0.02 0.17 0.01 -0.04 2.63 2.74 2jftA1 MET 138 HG3 -0.02 -0.08 -0.02 -0.04 2.56 2.40 2jftA1 MET 138 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.07 2jftA1 GLY 139 H -0.02 0.57 -0.37 -0.55 8.43 8.07 2jftA1 GLY 139 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2jftA1 GLY 139 HA3 -0.01 0.04 0.49 -0.51 4.01 4.02 2jftA1 GLU 140 H -0.01 0.46 -0.10 -0.55 8.60 8.40 2jftA1 GLU 140 HA 0.01 0.18 0.69 -0.75 4.29 4.42 2jftA1 GLU 140 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 2jftA1 GLU 140 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 2jftA1 GLU 140 HG2 0.00 0.06 -0.12 -0.04 2.34 2.24 2jftA1 GLU 140 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.22 2jftA1 ILE 141 H -0.00 0.28 -0.08 -0.55 8.25 7.90 2jftA1 ILE 141 HA 0.04 0.16 0.60 -0.75 4.18 4.22 2jftA1 ILE 141 HB 0.06 -0.10 0.07 -0.04 1.89 1.88 2jftA1 ILE 141 HG12 -0.02 -0.09 -0.25 -0.04 1.49 1.10 2jftA1 ILE 141 HG13 -0.00 0.07 -0.36 -0.04 1.21 0.87 2jftA1 ILE 141 HG23 0.07 0.01 -0.23 -0.04 0.93 0.74 2jftA1 ILE 141 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.71 2jftA1 THR 142 H 0.05 0.12 0.10 -0.55 8.28 8.00 2jftA1 THR 142 HA 0.02 0.29 0.77 -0.75 4.39 4.71 2jftA1 THR 142 HB 0.06 -0.05 0.18 -0.04 4.32 4.47 2jftA1 THR 142 HG23 0.05 0.07 0.03 -0.04 1.22 1.32 2jftA1 ARG 143 H 0.01 0.24 0.16 -0.55 8.46 8.33 2jftA1 ARG 143 HA -0.06 0.10 0.46 -0.75 4.34 4.09 2jftA1 ARG 143 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2jftA1 ARG 143 HB3 -0.09 0.02 0.05 -0.04 1.80 1.75 2jftA1 ARG 143 HG2 -0.07 0.01 0.05 -0.04 1.67 1.62 2jftA1 ARG 143 HG3 -0.03 0.04 0.11 -0.04 1.67 1.74 2jftA1 ARG 143 HD2 -0.07 -0.05 0.05 -0.04 3.22 3.12 2jftA1 ARG 143 HD3 -0.12 -0.02 0.03 -0.04 3.22 3.07 2jftA1 HIS 144 H 0.14 0.08 -0.14 -0.55 8.41 7.95 2jftA1 HIS 144 HA 0.00 0.14 0.37 -0.75 4.63 4.39 2jftA1 HIS 144 HB2 0.08 0.01 0.08 -0.04 3.26 3.40 2jftA1 HIS 144 HB3 0.10 -0.02 0.05 -0.04 3.20 3.28 2jftA1 HIS 144 HD2 0.22 -0.02 0.02 -0.04 6.97 7.14 2jftA1 HIS 144 HE1 0.23 0.05 -0.04 -0.04 7.75 7.94 2jftA1 GLU 145 H 0.14 -0.01 -0.25 -0.55 8.60 7.93 2jftA1 GLU 145 HA 0.17 0.13 0.42 -0.75 4.29 4.26 2jftA1 GLU 145 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 2jftA1 GLU 145 HB3 0.12 0.06 -0.01 -0.04 1.99 2.11 2jftA1 GLU 145 HG2 0.14 0.09 0.03 -0.04 2.34 2.57 2jftA1 GLU 145 HG3 0.18 -0.07 0.04 -0.04 2.34 2.44 2jftA1 ALA 146 H -0.02 0.45 -0.34 -0.55 8.40 7.94 2jftA1 ALA 146 HA 0.00 -0.03 0.38 -0.75 4.34 3.93 2jftA1 ALA 146 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.25 2jftA1 ARG 147 H -0.29 0.36 -0.45 -0.55 8.46 7.53 2jftA1 ARG 147 HA -0.42 -0.01 0.46 -0.75 4.34 3.61 2jftA1 ARG 147 HB2 -0.46 0.02 0.18 -0.04 1.90 1.60 2jftA1 ARG 147 HB3 -1.40 0.15 0.08 -0.04 1.80 0.59 2jftA1 ARG 147 HG2 -1.35 0.10 0.00 -0.04 1.67 0.38 2jftA1 ARG 147 HG3 -0.43 -0.09 0.06 -0.04 1.67 1.17 2jftA1 ARG 147 HD2 0.02 -0.13 -0.01 -0.04 3.22 3.06 2jftA1 ARG 147 HD3 -0.23 -0.03 0.00 -0.04 3.22 2.92 2jftA1 TRP 148 H -0.17 0.36 -0.40 -0.55 7.97 7.22 2jftA1 TRP 148 HA -0.00 0.25 0.89 -0.75 4.62 5.01 2jftA1 TRP 148 HB2 -0.04 -0.01 0.04 -0.04 3.23 3.17 2jftA1 TRP 148 HB3 -0.03 -0.01 0.13 -0.04 3.23 3.28 2jftA1 TRP 148 HD1 -0.29 -0.03 -0.03 -0.04 7.22 6.84 2jftA1 TRP 148 HE1 -0.71 -0.09 -0.04 -0.04 10.20 9.31 2jftA1 TRP 148 HE3 -0.01 -0.01 0.03 -0.04 7.59 7.55 2jftA1 TRP 148 HZ2 0.05 -0.08 -0.08 -0.04 7.44 7.29 2jftA1 TRP 148 HZ3 0.01 0.08 0.07 -0.04 7.13 7.24 2jftA1 TRP 148 HH2 0.02 0.03 -0.07 -0.04 7.19 7.13 2jftA1 HIS 149 H 0.11 0.25 -0.22 -0.55 8.41 8.01 2jftA1 HIS 149 HA 0.07 0.15 0.47 -0.75 4.63 4.57 2jftA1 HIS 149 HB2 0.00 0.13 0.13 -0.04 3.26 3.49 2jftA1 HIS 149 HB3 -0.01 -0.12 0.13 -0.04 3.20 3.16 2jftA1 HIS 149 HD2 0.02 0.06 -0.05 -0.04 6.97 6.95 2jftA1 HIS 149 HE1 0.00 0.04 -0.07 -0.04 7.75 7.68 2jftA1 PRO 150 HA 0.10 0.18 0.32 -0.51 4.44 4.53 2jftA1 PRO 150 HB2 0.03 0.02 0.08 -0.04 2.28 2.38 2jftA1 PRO 150 HB3 0.00 0.11 0.14 -0.04 2.02 2.23 2jftA1 PRO 150 HG2 -0.19 -0.03 0.06 -0.04 2.03 1.83 2jftA1 PRO 150 HG3 -0.13 0.10 0.09 -0.04 2.03 2.04 2jftA1 PRO 150 HD2 -0.97 0.04 0.22 -0.04 3.68 2.93 2jftA1 PRO 150 HD3 -0.17 0.29 0.26 -0.04 3.65 3.99 2jftA1 GLN 151 H 0.55 0.08 -0.39 -0.55 8.47 8.17 2jftA1 GLN 151 HA 0.05 0.00 0.81 -0.75 4.36 4.47 2jftA1 GLN 151 HB2 0.20 -0.01 -0.01 -0.04 2.15 2.30 2jftA1 GLN 151 HB3 -0.03 0.00 0.17 -0.04 2.02 2.12 2jftA1 GLN 151 HG2 0.05 0.00 -0.03 -0.04 2.40 2.38 2jftA1 GLN 151 HG3 0.13 0.00 -0.21 -0.04 2.39 2.27 2jftA1 GLN 151 HE21 0.03 0.03 -0.02 -0.04 6.97 6.98 2jftA1 GLN 151 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2jftA1 ARG 152 H 0.20 0.68 -0.15 -0.55 8.46 8.63 2jftA1 ARG 152 HA -0.06 0.00 0.38 -0.75 4.34 3.90 2jftA1 ARG 152 HB2 -0.04 0.00 0.06 -0.04 1.90 1.88 2jftA1 ARG 152 HB3 0.02 0.00 0.15 -0.04 1.80 1.93 2jftA1 ARG 152 HG2 0.14 0.04 0.01 -0.04 1.67 1.82 2jftA1 ARG 152 HG3 0.06 0.00 -0.22 -0.04 1.67 1.47 2jftA1 ARG 152 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.07 2jftA1 ARG 152 HD3 -0.01 -0.00 -0.21 -0.04 3.22 2.96 2jftA1 HIS 153 H 0.22 0.18 -0.45 -0.55 8.41 7.82 2jftA1 HIS 153 HA -0.04 0.10 0.41 -0.75 4.63 4.35 2jftA1 HIS 153 HB2 -0.02 0.00 0.09 -0.04 3.26 3.29 2jftA1 HIS 153 HB3 -0.01 0.05 0.01 -0.04 3.20 3.21 2jftA1 HIS 153 HD2 -0.02 -0.02 -0.09 -0.04 6.97 6.79 2jftA1 HIS 153 HE1 0.02 0.22 0.15 -0.04 7.75 8.10 2jftA1 LEU 154 H -0.32 0.29 -0.45 -0.55 8.37 7.35 2jftA1 LEU 154 HA -0.25 0.13 0.71 -0.75 4.35 4.18 2jftA1 LEU 154 HB2 -0.24 -0.01 0.21 -0.04 1.64 1.55 2jftA1 LEU 154 HB3 -0.18 0.09 0.03 -0.04 1.64 1.54 2jftA1 LEU 154 HG -1.12 -0.12 -0.11 -0.04 1.64 0.25 2jftA1 LEU 154 HD13 -0.15 0.00 0.03 -0.04 0.93 0.78 2jftA1 LEU 154 HD23 -0.17 0.04 -0.04 -0.04 0.89 0.67 2jftA1 LEU 155 H -0.20 0.20 0.14 -0.55 8.37 7.95 2jftA1 LEU 155 HA -0.08 0.10 0.70 -0.75 4.35 4.32 2jftA1 LEU 155 HB2 -0.21 0.01 0.02 -0.04 1.64 1.42 2jftA1 LEU 155 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 2jftA1 LEU 155 HG -0.20 0.09 0.01 -0.04 1.64 1.50 2jftA1 LEU 155 HD13 -0.12 0.01 -0.01 -0.04 0.93 0.76 2jftA1 LEU 155 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 2jftA1 THR 156 H -0.01 0.49 -0.01 -0.55 8.28 8.20 2jftA1 THR 156 HA -0.04 0.28 0.86 -0.75 4.39 4.74 2jftA1 THR 156 HB -0.03 0.06 0.00 -0.04 4.32 4.32 2jftA1 THR 156 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.85 2jftA1 ARG 157 H 0.03 0.24 0.18 -0.55 8.46 8.35 2jftA1 ARG 157 HA -0.03 0.00 0.62 -0.75 4.34 4.17 2jftA1 ARG 157 HB2 -0.04 -0.21 0.13 -0.04 1.90 1.74 2jftA1 ARG 157 HB3 -0.10 0.00 0.05 -0.04 1.80 1.71 2jftA1 ARG 157 HG2 -0.13 0.18 0.02 -0.04 1.67 1.70 2jftA1 ARG 157 HG3 -0.17 0.00 -0.29 -0.04 1.67 1.17 2jftA1 ARG 157 HD2 -0.71 -0.15 0.05 -0.04 3.22 2.37 2jftA1 ARG 157 HD3 -0.28 0.07 0.03 -0.04 3.22 3.01 2jftA1 ALA 158 H 0.01 0.40 0.14 -0.55 8.40 8.40 2jftA1 ALA 158 HA 0.09 0.07 0.52 -0.75 4.34 4.27 2jftA1 ALA 158 HB3 0.21 0.04 -0.16 -0.04 1.41 1.47 2jftA1 LEU 159 H 0.08 0.72 0.30 -0.55 8.37 8.92 2jftA1 LEU 159 HA 0.01 0.04 0.79 -0.75 4.35 4.43 2jftA1 LEU 159 HB2 0.02 -0.08 0.01 -0.04 1.64 1.55 2jftA1 LEU 159 HB3 0.03 0.12 0.05 -0.04 1.64 1.80 2jftA1 LEU 159 HG 0.01 -0.06 0.05 -0.04 1.64 1.59 2jftA1 LEU 159 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2jftA1 LEU 159 HD23 0.02 0.03 -0.39 -0.04 0.89 0.50 2jftA1 GLY 160 H 0.01 0.17 0.20 -0.55 8.43 8.27 2jftA1 GLY 160 HA2 0.10 0.15 0.36 -0.51 4.01 4.10 2jftA1 GLY 160 HA3 0.04 0.11 0.45 -0.51 4.01 4.10 2jftA1 ILE 161 H 0.01 0.04 -0.17 -0.55 8.25 7.58 2jftA1 ILE 161 HA 0.16 0.29 0.62 -0.75 4.18 4.49 2jftA1 ILE 161 HB 0.10 0.05 0.03 -0.04 1.89 2.02 2jftA1 ILE 161 HG12 0.04 0.00 -0.17 -0.04 1.49 1.33 2jftA1 ILE 161 HG13 -0.02 0.06 -0.27 -0.04 1.21 0.94 2jftA1 ILE 161 HG23 0.18 0.02 -0.32 -0.04 0.93 0.77 2jftA1 ILE 161 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.75 2jftA1 GLY 162 H -0.28 0.16 0.03 -0.55 8.43 7.79 2jftA1 GLY 162 HA2 -1.41 0.20 0.44 -0.51 4.01 2.72 2jftA1 GLY 162 HA3 -0.39 0.05 0.31 -0.51 4.01 3.47 2jftA1 PRO 163 HA -0.12 0.09 0.39 -0.51 4.44 4.29 2jftA1 PRO 163 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2jftA1 PRO 163 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 2jftA1 PRO 163 HG2 -0.06 0.02 0.04 -0.04 2.03 1.98 2jftA1 PRO 163 HG3 -0.03 0.10 0.06 -0.04 2.03 2.11 2jftA1 PRO 163 HD2 -0.29 0.13 0.21 -0.04 3.68 3.69 2jftA1 PRO 163 HD3 -0.63 0.21 0.16 -0.04 3.65 3.34 2jftA1 HIS 164 H -0.06 0.14 -0.30 -0.55 8.41 7.65 2jftA1 HIS 164 HA -0.05 0.00 0.92 -0.75 4.63 4.75 2jftA1 HIS 164 HB2 -0.05 0.00 -0.05 -0.04 3.26 3.12 2jftA1 HIS 164 HB3 -0.07 -0.02 0.03 -0.04 3.20 3.09 2jftA1 HIS 164 HD2 -0.03 0.03 -0.03 -0.04 6.97 6.90 2jftA1 HIS 164 HE1 -0.04 -0.00 -0.15 -0.04 7.75 7.51 2jftA1 ILE 165 H -0.34 0.32 0.18 -0.55 8.25 7.86 2jftA1 ILE 165 HA -0.37 0.20 0.78 -0.75 4.18 4.04 2jftA1 ILE 165 HB -0.14 0.00 -0.03 -0.04 1.89 1.67 2jftA1 ILE 165 HG12 -0.10 0.00 -0.05 -0.04 1.49 1.31 2jftA1 ILE 165 HG13 -0.13 0.00 -0.02 -0.04 1.21 1.02 2jftA1 ILE 165 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.69 2jftA1 ILE 165 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2jftA1 GLY 166 H -0.24 0.16 0.01 -0.55 8.43 7.81 2jftA1 GLY 166 HA2 -0.14 0.26 0.84 -0.51 4.01 4.46 2jftA1 GLY 166 HA3 -0.12 0.05 0.35 -0.51 4.01 3.78 2jftA1 PRO 167 HA -0.03 0.01 0.54 -0.51 4.44 4.45 2jftA1 PRO 167 HB2 0.02 0.12 -0.08 -0.04 2.28 2.30 2jftA1 PRO 167 HB3 -0.00 -0.10 -0.09 -0.04 2.02 1.79 2jftA1 PRO 167 HG2 -0.00 0.07 -0.08 -0.04 2.03 1.98 2jftA1 PRO 167 HG3 -0.01 0.02 -0.07 -0.04 2.03 1.93 2jftA1 PRO 167 HD2 -0.07 0.21 0.04 -0.04 3.68 3.82 2jftA1 PRO 167 HD3 -0.09 -0.01 -0.27 -0.04 3.65 3.25 2jftA1 ASP 168 H 0.10 0.37 0.38 -0.55 8.40 8.70 2jftA1 ASP 168 HA 0.05 0.16 0.77 -0.75 4.63 4.86 2jftA1 ASP 168 HB2 0.12 -0.06 0.19 -0.04 2.71 2.91 2jftA1 ASP 168 HB3 0.08 0.03 0.04 -0.04 2.70 2.82 2jftA1 VAL 169 H 0.11 0.27 0.19 -0.55 8.24 8.26 2jftA1 VAL 169 HA 0.08 0.00 0.96 -0.75 4.13 4.42 2jftA1 VAL 169 HB 0.07 0.00 0.11 -0.04 2.12 2.26 2jftA1 VAL 169 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 2jftA1 VAL 169 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 2jftA1 PHE 170 H 0.13 0.63 0.34 -0.55 8.34 8.89 2jftA1 PHE 170 HA 0.02 0.12 0.70 -0.75 4.62 4.70 2jftA1 PHE 170 HB2 0.01 -0.10 -0.26 -0.04 3.15 2.75 2jftA1 PHE 170 HB3 0.00 0.10 -0.08 -0.04 3.06 3.04 2jftA1 PHE 170 HD2 0.01 0.21 0.14 -0.04 7.28 7.59 2jftA1 PHE 170 HE2 0.00 0.00 0.05 -0.04 7.38 7.40 2jftA1 PHE 170 HZ 0.00 0.00 0.04 -0.04 7.32 7.33 2jftA1 GLY 171 H -0.73 0.11 0.17 -0.55 8.43 7.44 2jftA1 GLY 171 HA2 -0.01 0.27 0.71 -0.51 4.01 4.47 2jftA1 GLY 171 HA3 -0.10 0.07 0.33 -0.51 4.01 3.80 2jftA1 ILE 172 H 0.05 0.67 0.14 -0.55 8.25 8.55 2jftA1 ILE 172 HA 0.08 0.09 0.70 -0.75 4.18 4.29 2jftA1 ILE 172 HB 0.03 -0.00 -0.07 -0.04 1.89 1.82 2jftA1 ILE 172 HG12 0.04 -0.01 -0.23 -0.04 1.49 1.25 2jftA1 ILE 172 HG13 0.05 -0.00 -0.35 -0.04 1.21 0.86 2jftA1 ILE 172 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.61 2jftA1 ILE 172 HD13 0.01 -0.01 -0.31 -0.04 0.88 0.53 2jftA1 ASP 173 H 0.06 0.16 0.01 -0.55 8.40 8.09 2jftA1 ASP 173 HA 0.04 0.14 0.64 -0.75 4.63 4.70 2jftA1 ASP 173 HB2 0.06 0.02 0.06 -0.04 2.71 2.81 2jftA1 ASP 173 HB3 0.04 -0.04 0.18 -0.04 2.70 2.84 2jftA1 CYS 174 H 0.03 0.44 0.24 -0.55 8.50 8.66 2jftA1 CYS 174 HA 0.02 0.09 0.57 -0.75 4.58 4.50 2jftA1 CYS 174 HB2 0.01 -0.04 0.00 -0.04 2.97 2.90 2jftA1 CYS 174 HB3 0.02 0.02 -0.37 -0.04 2.97 2.60 2jftA1 GLY 175 H 0.01 0.24 0.17 -0.55 8.43 8.30 2jftA1 GLY 175 HA2 0.02 0.12 0.57 -0.51 4.01 4.20 2jftA1 GLY 175 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 2jftA1 PRO 176 HA 0.01 -0.05 0.16 -0.51 4.44 4.05 2jftA1 PRO 176 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 2jftA1 PRO 176 HB3 0.01 0.15 0.09 -0.04 2.02 2.23 2jftA1 PRO 176 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2jftA1 PRO 176 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2jftA1 PRO 176 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 2jftA1 PRO 176 HD3 0.01 0.13 0.23 -0.04 3.65 3.99 2jftA1 GLY 177 H 0.00 0.61 0.28 -0.55 8.43 8.77 2jftA1 GLY 177 HA2 0.00 -0.00 0.47 -0.51 4.01 3.97 2jftA1 GLY 177 HA3 0.01 0.08 0.71 -0.51 4.01 4.30 2jftA1 ASP 178 H 0.01 0.45 -0.19 -0.55 8.40 8.12 2jftA1 ASP 178 HA 0.01 0.15 0.75 -0.75 4.63 4.79 2jftA1 ASP 178 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2jftA1 ASP 178 HB3 0.01 -0.00 0.06 -0.04 2.70 2.73 2jftA1 ARG 179 H 0.01 0.58 0.46 -0.55 8.46 8.96 2jftA1 ARG 179 HA -0.02 0.26 1.07 -0.75 4.34 4.89 2jftA1 ARG 179 HB2 -0.01 0.05 0.06 -0.04 1.90 1.95 2jftA1 ARG 179 HB3 0.00 -0.04 0.18 -0.04 1.80 1.90 2jftA1 ARG 179 HG2 -0.00 -0.09 -0.32 -0.04 1.67 1.21 2jftA1 ARG 179 HG3 -0.03 -0.00 -0.02 -0.04 1.67 1.58 2jftA1 ARG 179 HD2 -0.01 0.09 -0.02 -0.04 3.22 3.24 2jftA1 ARG 179 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.02 2jftA1 LEU 180 H -0.04 0.66 0.39 -0.55 8.37 8.83 2jftA1 LEU 180 HA 0.02 0.29 1.13 -0.75 4.35 5.04 2jftA1 LEU 180 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.56 2jftA1 LEU 180 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 2jftA1 LEU 180 HG -0.03 0.00 -0.15 -0.04 1.64 1.42 2jftA1 LEU 180 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2jftA1 LEU 180 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 2jftA1 LEU 181 H 0.09 0.64 0.32 -0.55 8.37 8.87 2jftA1 LEU 181 HA 0.03 0.35 1.05 -0.75 4.35 5.03 2jftA1 LEU 181 HB2 0.03 0.07 -0.12 -0.04 1.64 1.57 2jftA1 LEU 181 HB3 0.15 -0.07 0.01 -0.04 1.64 1.69 2jftA1 LEU 181 HG 0.20 -0.07 -0.51 -0.04 1.64 1.21 2jftA1 LEU 181 HD13 0.03 0.03 -0.13 -0.04 0.93 0.82 2jftA1 LEU 181 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.50 2jftA1 ILE 182 H 0.04 0.65 0.33 -0.55 8.25 8.73 2jftA1 ILE 182 HA 0.07 0.32 1.06 -0.75 4.18 4.88 2jftA1 ILE 182 HB 0.04 -0.08 0.02 -0.04 1.89 1.84 2jftA1 ILE 182 HG12 0.01 0.02 -0.15 -0.04 1.49 1.32 2jftA1 ILE 182 HG13 0.01 0.00 -0.16 -0.04 1.21 1.02 2jftA1 ILE 182 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2jftA1 ILE 182 HD13 0.04 0.01 -0.23 -0.04 0.88 0.66 2jftA1 SER 183 H 0.12 0.68 0.15 -0.55 8.46 8.86 2jftA1 SER 183 HA 0.09 0.00 1.12 -0.75 4.49 4.95 2jftA1 SER 183 HB2 0.19 0.00 -0.23 -0.04 3.95 3.87 2jftA1 SER 183 HB3 0.33 0.00 -0.06 -0.04 3.93 4.16 2jftA1 SER 184 H 0.06 0.48 0.31 -0.55 8.46 8.77 2jftA1 SER 184 HA 0.05 0.10 0.77 -0.75 4.49 4.65 2jftA1 SER 184 HB2 0.05 0.01 0.15 -0.04 3.95 4.12 2jftA1 SER 184 HB3 0.05 0.05 0.09 -0.04 3.93 4.08 2jftA1 ASP 185 H 0.04 0.15 0.14 -0.55 8.40 8.18 2jftA1 ASP 185 HA 0.08 0.11 0.42 -0.75 4.63 4.48 2jftA1 ASP 185 HB2 0.01 0.06 0.08 -0.04 2.71 2.81 2jftA1 ASP 185 HB3 0.00 0.18 0.15 -0.04 2.70 2.99 2jftA1 GLY 186 H 0.05 0.03 -0.36 -0.55 8.43 7.60 2jftA1 GLY 186 HA2 0.03 0.06 0.34 -0.51 4.01 3.94 2jftA1 GLY 186 HA3 0.03 0.31 0.18 -0.51 4.01 4.02 2jftA1 LEU 187 H 0.08 0.32 -0.34 -0.55 8.37 7.88 2jftA1 LEU 187 HA -0.02 0.02 0.25 -0.75 4.35 3.84 2jftA1 LEU 187 HB2 0.05 -0.06 -0.01 -0.04 1.64 1.57 2jftA1 LEU 187 HB3 0.19 0.08 0.00 -0.04 1.64 1.87 2jftA1 LEU 187 HG -0.32 0.03 -0.31 -0.04 1.64 1.00 2jftA1 LEU 187 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 2jftA1 LEU 187 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 2jftA1 PHE 188 H 0.22 0.24 -0.28 -0.55 8.34 7.96 2jftA1 PHE 188 HA -0.04 0.13 0.61 -0.75 4.62 4.57 2jftA1 PHE 188 HB2 -0.04 -0.00 0.03 -0.04 3.15 3.09 2jftA1 PHE 188 HB3 -0.13 0.06 0.11 -0.04 3.06 3.06 2jftA1 PHE 188 HD2 -0.02 0.00 -0.10 -0.04 7.28 7.12 2jftA1 PHE 188 HE2 -0.22 -0.02 -0.12 -0.04 7.38 6.98 2jftA1 PHE 188 HZ -0.15 -0.00 -0.13 -0.04 7.32 6.99 2jftA1 ALA 189 H 0.03 0.33 -0.50 -0.55 8.40 7.71 2jftA1 ALA 189 HA -0.03 0.08 0.36 -0.75 4.34 4.00 2jftA1 ALA 189 HB3 0.03 -0.02 0.03 -0.04 1.41 1.40 2jftA1 ALA 190 H 0.04 -0.12 -0.24 -0.55 8.40 7.53 2jftA1 ALA 190 HA 0.39 0.20 0.74 -0.75 4.34 4.91 2jftA1 ALA 190 HB3 0.11 0.00 -0.13 -0.04 1.41 1.35 2jftA1 ALA 191 H 0.00 -0.02 0.06 -0.55 8.40 7.90 2jftA1 ALA 191 HA 0.03 0.11 0.32 -0.75 4.34 4.05 2jftA1 ALA 191 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 2jftA1 ASP 192 H 0.01 0.13 0.16 -0.55 8.40 8.15 2jftA1 ASP 192 HA 0.09 0.14 0.53 -0.75 4.63 4.63 2jftA1 ASP 192 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 2jftA1 ASP 192 HB3 -0.00 -0.11 0.15 -0.04 2.70 2.70 2jftA1 GLU 193 H 0.11 0.24 0.20 -0.55 8.60 8.60 2jftA1 GLU 193 HA -0.07 0.09 0.27 -0.75 4.29 3.83 2jftA1 GLU 193 HB2 0.24 0.10 0.12 -0.04 2.09 2.51 2jftA1 GLU 193 HB3 0.12 -0.00 0.12 -0.04 1.99 2.18 2jftA1 GLU 193 HG2 0.09 -0.02 -0.22 -0.04 2.34 2.14 2jftA1 GLU 193 HG3 0.26 -0.01 0.02 -0.04 2.34 2.57 2jftA1 ALA 194 H 0.02 0.13 -0.15 -0.55 8.40 7.85 2jftA1 ALA 194 HA -0.01 0.13 0.40 -0.75 4.34 4.10 2jftA1 ALA 194 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2jftA1 LEU 195 H -0.03 0.18 -0.34 -0.55 8.37 7.63 2jftA1 LEU 195 HA -0.04 0.08 0.51 -0.75 4.35 4.15 2jftA1 LEU 195 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 2jftA1 LEU 195 HB3 -0.05 0.00 0.07 -0.04 1.64 1.63 2jftA1 LEU 195 HG -0.04 -0.03 -0.05 -0.04 1.64 1.48 2jftA1 LEU 195 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 2jftA1 LEU 195 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2jftA1 ILE 196 H -0.12 0.48 -0.17 -0.55 8.25 7.89 2jftA1 ILE 196 HA -0.15 0.02 0.41 -0.75 4.18 3.71 2jftA1 ILE 196 HB -0.31 0.10 0.05 -0.04 1.89 1.69 2jftA1 ILE 196 HG12 -0.34 -0.02 -0.09 -0.04 1.49 1.00 2jftA1 ILE 196 HG13 -0.26 0.04 -0.16 -0.04 1.21 0.79 2jftA1 ILE 196 HG23 -0.40 -0.01 -0.24 -0.04 0.93 0.24 2jftA1 ILE 196 HD13 -1.01 -0.01 -0.19 -0.04 0.88 -0.37 2jftA1 VAL 197 H -0.06 0.56 -0.18 -0.55 8.24 8.01 2jftA1 VAL 197 HA -0.04 -0.01 0.31 -0.75 4.13 3.63 2jftA1 VAL 197 HB -0.03 0.08 0.11 -0.04 2.12 2.24 2jftA1 VAL 197 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 2jftA1 VAL 197 HG23 0.02 0.02 -0.00 -0.04 0.95 0.94 2jftA1 ASP 198 H -0.04 0.53 -0.18 -0.55 8.40 8.16 2jftA1 ASP 198 HA -0.03 0.06 0.38 -0.75 4.63 4.28 2jftA1 ASP 198 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 2jftA1 ASP 198 HB3 -0.04 0.01 0.17 -0.04 2.70 2.81 2jftA1 ALA 199 H -0.05 0.51 -0.25 -0.55 8.40 8.06 2jftA1 ALA 199 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2jftA1 ALA 199 HB3 -0.05 -0.01 -0.09 -0.04 1.41 1.22 2jftA1 ALA 200 H -0.06 0.55 -0.22 -0.55 8.40 8.13 2jftA1 ALA 200 HA -0.04 -0.04 0.19 -0.75 4.34 3.70 2jftA1 ALA 200 HB3 -0.06 -0.02 -0.05 -0.04 1.41 1.24 2jftA1 THR 201 H -0.03 0.40 -0.51 -0.55 8.28 7.58 2jftA1 THR 201 HA -0.01 0.12 0.63 -0.75 4.39 4.37 2jftA1 THR 201 HB -0.02 -0.07 0.07 -0.04 4.32 4.26 2jftA1 THR 201 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 2jftA1 SER 202 H -0.02 0.36 -0.38 -0.55 8.46 7.87 2jftA1 SER 202 HA -0.01 0.06 0.30 -0.75 4.49 4.09 2jftA1 SER 202 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.77 2jftA1 SER 202 HB3 -0.01 -0.12 -0.05 -0.04 3.93 3.71 2jftA1 PRO 203 HA -0.01 0.14 0.29 -0.51 4.44 4.35 2jftA1 PRO 203 HB2 -0.00 -0.07 0.04 -0.04 2.28 2.20 2jftA1 PRO 203 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2jftA1 PRO 203 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2jftA1 PRO 203 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2jftA1 PRO 203 HD2 -0.01 -0.00 0.17 -0.04 3.68 3.80 2jftA1 PRO 203 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2jftA1 ASP 204 H -0.01 0.07 -0.15 -0.55 8.40 7.77 2jftA1 ASP 204 HA -0.00 0.22 0.66 -0.75 4.63 4.75 2jftA1 ASP 204 HB2 -0.00 0.12 0.08 -0.04 2.71 2.86 2jftA1 ASP 204 HB3 -0.00 -0.08 0.13 -0.04 2.70 2.71 2jftA1 PRO 205 HA -0.01 0.17 0.32 -0.51 4.44 4.41 2jftA1 PRO 205 HB2 -0.01 -0.03 -0.25 -0.04 2.28 1.95 2jftA1 PRO 205 HB3 -0.02 0.11 -0.07 -0.04 2.02 2.00 2jftA1 PRO 205 HG2 -0.00 -0.02 -0.04 -0.04 2.03 1.93 2jftA1 PRO 205 HG3 -0.01 0.07 -0.07 -0.04 2.03 1.98 2jftA1 PRO 205 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 2jftA1 PRO 205 HD3 -0.01 0.42 0.22 -0.04 3.65 4.24 2jftA1 GLN 206 H -0.00 0.17 -0.28 -0.55 8.47 7.81 2jftA1 GLN 206 HA 0.00 0.00 0.51 -0.75 4.36 4.12 2jftA1 GLN 206 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 2jftA1 GLN 206 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 2jftA1 GLN 206 HG2 0.01 0.00 0.08 -0.04 2.40 2.45 2jftA1 GLN 206 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 2jftA1 GLN 206 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 2jftA1 GLN 206 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 2jftA1 VAL 207 H -0.00 0.24 -0.29 -0.55 8.24 7.63 2jftA1 VAL 207 HA -0.01 0.06 0.55 -0.75 4.13 3.98 2jftA1 VAL 207 HB -0.01 0.16 0.09 -0.04 2.12 2.32 2jftA1 VAL 207 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2jftA1 VAL 207 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.89 2jftA1 ALA 208 H -0.01 0.54 -0.14 -0.55 8.40 8.24 2jftA1 ALA 208 HA -0.02 0.18 0.35 -0.75 4.34 4.10 2jftA1 ALA 208 HB3 -0.02 0.07 -0.03 -0.04 1.41 1.39 2jftA1 VAL 209 H -0.01 0.52 -0.30 -0.55 8.24 7.91 2jftA1 VAL 209 HA -0.01 0.03 0.27 -0.75 4.13 3.67 2jftA1 VAL 209 HB 0.00 -0.08 -0.20 -0.04 2.12 1.80 2jftA1 VAL 209 HG13 0.00 0.04 -0.28 -0.04 0.97 0.69 2jftA1 VAL 209 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 2jftA1 ARG 210 H -0.01 0.38 -0.32 -0.55 8.46 7.95 2jftA1 ARG 210 HA -0.00 0.00 0.39 -0.75 4.34 3.97 2jftA1 ARG 210 HB2 -0.00 0.00 0.11 -0.04 1.90 1.97 2jftA1 ARG 210 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 2jftA1 ARG 210 HG2 -0.01 -0.02 -0.30 -0.04 1.67 1.30 2jftA1 ARG 210 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.58 2jftA1 ARG 210 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2jftA1 ARG 210 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 2jftA1 ARG 211 H -0.01 0.81 -0.12 -0.55 8.46 8.58 2jftA1 ARG 211 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 2jftA1 ARG 211 HB2 -0.02 0.18 0.11 -0.04 1.90 2.13 2jftA1 ARG 211 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.69 2jftA1 ARG 211 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.54 2jftA1 ARG 211 HG3 -0.01 0.17 0.03 -0.04 1.67 1.81 2jftA1 ARG 211 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2jftA1 ARG 211 HD3 -0.02 0.06 -0.08 -0.04 3.22 3.14 2jftA1 LEU 212 H -0.03 0.66 -0.26 -0.55 8.37 8.20 2jftA1 LEU 212 HA -0.06 0.05 0.38 -0.75 4.35 3.97 2jftA1 LEU 212 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 2jftA1 LEU 212 HB3 -0.04 -0.09 -0.11 -0.04 1.64 1.36 2jftA1 LEU 212 HG -0.04 0.16 -0.21 -0.04 1.64 1.51 2jftA1 LEU 212 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.61 2jftA1 LEU 212 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 2jftA1 VAL 213 H -0.02 0.53 -0.18 -0.55 8.24 8.02 2jftA1 VAL 213 HA -0.01 0.00 0.35 -0.75 4.13 3.71 2jftA1 VAL 213 HB -0.01 0.00 0.09 -0.04 2.12 2.16 2jftA1 VAL 213 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.70 2jftA1 VAL 213 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.75 2jftA1 GLU 214 H -0.02 0.60 -0.19 -0.55 8.60 8.44 2jftA1 GLU 214 HA -0.01 0.00 0.47 -0.75 4.29 3.99 2jftA1 GLU 214 HB2 -0.02 0.00 0.14 -0.04 2.09 2.17 2jftA1 GLU 214 HB3 -0.01 0.00 0.00 -0.04 1.99 1.94 2jftA1 GLU 214 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2jftA1 GLU 214 HG3 -0.01 0.06 0.05 -0.04 2.34 2.41 2jftA1 VAL 215 H -0.03 0.69 -0.15 -0.55 8.24 8.19 2jftA1 VAL 215 HA -0.03 0.05 0.43 -0.75 4.13 3.83 2jftA1 VAL 215 HB -0.07 0.12 0.13 -0.04 2.12 2.26 2jftA1 VAL 215 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.58 2jftA1 VAL 215 HG23 -0.05 0.07 -0.05 -0.04 0.95 0.88 2jftA1 ALA 216 H -0.04 0.46 -0.17 -0.55 8.40 8.10 2jftA1 ALA 216 HA -0.03 0.05 0.49 -0.75 4.34 4.09 2jftA1 ALA 216 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2jftA1 ASN 217 H -0.01 0.54 -0.14 -0.55 8.53 8.38 2jftA1 ASN 217 HA -0.00 0.00 0.43 -0.75 4.76 4.43 2jftA1 ASN 217 HB2 -0.01 0.00 0.11 -0.04 2.88 2.95 2jftA1 ASN 217 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 2jftA1 ASN 217 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2jftA1 ASN 217 HD22 -0.00 0.00 0.01 -0.04 7.74 7.70 2jftA1 ASP 218 H -0.01 0.69 -0.06 -0.55 8.40 8.47 2jftA1 ASP 218 HA -0.00 0.05 0.34 -0.75 4.63 4.27 2jftA1 ASP 218 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2jftA1 ASP 218 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 2jftA1 ALA 219 H -0.01 0.27 -0.49 -0.55 8.40 7.63 2jftA1 ALA 219 HA 0.01 0.13 0.53 -0.75 4.34 4.25 2jftA1 ALA 219 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2jftA1 GLY 220 H 0.01 0.41 -0.47 -0.55 8.43 7.83 2jftA1 GLY 220 HA2 0.01 0.06 0.21 -0.51 4.01 3.77 2jftA1 GLY 220 HA3 0.02 0.13 0.73 -0.51 4.01 4.38 2jftA1 GLY 221 H 0.01 0.38 0.10 -0.55 8.43 8.38 2jftA1 GLY 221 HA2 0.01 -0.02 0.22 -0.51 4.01 3.71 2jftA1 GLY 221 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 2jftA1 SER 222 H 0.02 0.08 -0.22 -0.55 8.46 7.79 2jftA1 SER 222 HA 0.01 0.13 0.24 -0.75 4.49 4.12 2jftA1 SER 222 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 2jftA1 SER 222 HB3 0.03 0.07 -0.00 -0.04 3.93 3.98 2jftA1 ASP 223 H 0.02 0.08 -0.32 -0.55 8.40 7.63 2jftA1 ASP 223 HA 0.02 0.16 0.85 -0.75 4.63 4.91 2jftA1 ASP 223 HB2 0.03 0.03 -0.13 -0.04 2.71 2.59 2jftA1 ASP 223 HB3 0.03 -0.05 -0.04 -0.04 2.70 2.60 2jftA1 ASN 224 H 0.03 0.06 0.20 -0.55 8.53 8.27 2jftA1 ASN 224 HA 0.02 0.34 0.72 -0.75 4.76 5.08 2jftA1 ASN 224 HB2 0.03 -0.12 0.11 -0.04 2.88 2.86 2jftA1 ASN 224 HB3 0.02 -0.04 0.08 -0.04 2.79 2.82 2jftA1 ASN 224 HD21 0.01 0.39 0.28 -0.04 7.03 7.67 2jftA1 ASN 224 HD22 0.01 0.45 0.29 -0.04 7.74 8.45 2jftA1 THR 225 H 0.02 0.60 0.26 -0.55 8.28 8.62 2jftA1 THR 225 HA 0.03 0.01 0.82 -0.75 4.39 4.50 2jftA1 THR 225 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2jftA1 THR 225 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.91 2jftA1 THR 226 H 0.04 0.14 0.19 -0.55 8.28 8.10 2jftA1 THR 226 HA 0.03 0.35 1.03 -0.75 4.39 5.04 2jftA1 THR 226 HB 0.04 -0.13 0.04 -0.04 4.32 4.23 2jftA1 THR 226 HG23 0.03 0.05 -0.21 -0.04 1.22 1.05 2jftA1 VAL 227 H 0.03 0.70 0.39 -0.55 8.24 8.81 2jftA1 VAL 227 HA 0.05 0.32 1.09 -0.75 4.13 4.83 2jftA1 VAL 227 HB 0.02 0.08 -0.06 -0.04 2.12 2.12 2jftA1 VAL 227 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 2jftA1 VAL 227 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2jftA1 VAL 228 H 0.04 0.66 0.36 -0.55 8.24 8.75 2jftA1 VAL 228 HA 0.03 0.27 1.02 -0.75 4.13 4.69 2jftA1 VAL 228 HB 0.04 -0.09 0.12 -0.04 2.12 2.15 2jftA1 VAL 228 HG13 0.08 0.01 -0.11 -0.04 0.97 0.92 2jftA1 VAL 228 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.81 2jftA1 VAL 229 H -0.02 0.65 0.36 -0.55 8.24 8.68 2jftA1 VAL 229 HA -0.04 0.37 1.13 -0.75 4.13 4.83 2jftA1 VAL 229 HB -0.02 -0.09 0.12 -0.04 2.12 2.09 2jftA1 VAL 229 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.76 2jftA1 VAL 229 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.71 2jftA1 ILE 230 H -0.10 0.70 0.37 -0.55 8.25 8.67 2jftA1 ILE 230 HA -0.20 0.18 1.13 -0.75 4.18 4.53 2jftA1 ILE 230 HB -0.22 -0.07 0.12 -0.04 1.89 1.67 2jftA1 ILE 230 HG12 -1.38 0.04 -0.17 -0.04 1.49 -0.06 2jftA1 ILE 230 HG13 -0.40 -0.12 -0.60 -0.04 1.21 0.05 2jftA1 ILE 230 HG23 -0.30 0.02 -0.15 -0.04 0.93 0.46 2jftA1 ILE 230 HD13 -0.33 -0.01 -0.17 -0.04 0.88 0.33 2jftA1 ASP 231 H -0.07 0.65 0.39 -0.55 8.40 8.83 2jftA1 ASP 231 HA -0.03 0.24 1.05 -0.75 4.63 5.13 2jftA1 ASP 231 HB2 -0.02 -0.13 0.21 -0.04 2.71 2.73 2jftA1 ASP 231 HB3 -0.01 0.09 0.04 -0.04 2.70 2.77 2jftA1 LEU 232 H -0.02 0.73 0.34 -0.55 8.37 8.88 2jftA1 LEU 232 HA -0.01 0.21 0.88 -0.75 4.35 4.68 2jftA1 LEU 232 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 2jftA1 LEU 232 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 2jftA1 LEU 232 HG -0.03 0.01 -0.14 -0.04 1.64 1.44 2jftA1 LEU 232 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2jftA1 LEU 232 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 2jftA1 GLY 233 H 0.01 0.57 0.10 -0.55 8.43 8.56 2jftA1 GLY 233 HA2 0.01 0.08 0.73 -0.51 4.01 4.32 2jftA1 GLY 233 HA3 0.01 0.15 0.13 -0.51 4.01 3.79